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(Arg) 9 (TFA)

CAT: 0926-IRD33513-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-IRD33513-03Size:25 mg
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CAS Number
2283335-13-5
Smiles
C (CC (C (=O) NC (CCCN=C (N) N) C (=O) NC (CCCN=C (N) N) C (=O) NC (CCCN=C (N) N) C (=O) NC (CCCN=C (N) N) C (=O) NC (CCCN=C (N) N) C (=O) NC (CCCN=C (N) N) C (=O) NC (CCCN=C (N) N) C (=O) NC (CCCN=C (N) N) C (=O) O) N) CN=C (N) N.C (=O) (C (F) (F) F) O
Molecular Formula
C56H111F3N36O12
Molecular Weight
1,537.7 g/mol
Controlled
No

Chemical Information

(Arg)9 TFA
CAS Number2283335-13-5
PubChem CID145707711
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid;2,2,2-trifluoroacetic acid
Molecular FormulaC56H111F3N36O12
Molecular Weight1537.7
Topological Polar Surface Area913
Hydrogen Bond Donor Count29
Hydrogen Bond Acceptor Count25
Rotatable Bond Count53
Heavy Atom Count107
Formal Charge0
Complexity2930
SMILES
C(C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N)CN=C(N)N.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C54H110N36O10.C2HF3O2/c55-28(10-1-19-74-46(56)57)37(91)83-29(11-2-20-75-47(58)59)38(92)84-30(12-3-21-76-48(60)61)39(93)85-31(13-4-22-77-49(62)63)40(94)86-32(14-5-23-78-50(64)65)41(95)87-33(15-6-24-79-51(66)67)42(96)88-34(16-7-25-80-52(68)69)43(97)89-35(17-8-26-81-53(70)71)44(98)90-36(45(99)100)18-9-27-82-54(72)73;3-2(4,5)1(6)7/h28-36H,1-27,55H2,(H,83,91)(H,84,92)(H,85,93)(H,86,94)(H,87,95)(H,88,96)(H,89,97)(H,90,98)(H,99,100)(H4,56,57,74)(H4,58,59,75)(H4,60,61,76)(H4,62,63,77)(H4,64,65,78)(H4,66,67,79)(H4,68,69,80)(H4,70,71,81)(H4,72,73,82);(H,6,7)/t28-,29-,30-,31-,32-,33-,34-,35-,36-;/m0./s1
InChIKey
XGQPDCDNEZIVKJ-MXIXLHBGSA-N
Chemical Structure
2D Structure
2D structure of (Arg)9 TFA
CAS: 2283335-13-5
CID: 145707711
Formula: C56H111F3N36O12
MW: 1537.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1537.7
Hydrogen Bond Donor Count29
Hydrogen Bond Acceptor Count25
Rotatable Bond Count53
Exact Mass1536.91342761
Monoisotopic Mass1536.91342761
Topological Polar Surface Area913 Ų
Heavy Atom Count107
Formal Charge0
Complexity2930
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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