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Antipain (Synthetic)

CAT: 0926-IAP-3996-PI-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-IAP-3996-PI-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
37682-72-7
Smiles
CC (C) C (C (=O) NC (CCCN=C (N) N) C=O) NC (=O) C (CCCN=C (N) N) NC (=O) NC (CC1=CC=CC=C1) C (=O) O
Molecular Formula
C27H44N10O6· 2 HCl
Molecular Weight
604.7 g/mol
Controlled
No

Chemical Information

Antipain (hydrochloride)

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CAS Number37682-72-7
PubChem CID16218941
IUPAC Name2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid;dihydrochloride
Molecular FormulaC27H46Cl2N10O6
Molecular Weight677.6
Topological Polar Surface Area283
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count8
Rotatable Bond Count19
Heavy Atom Count45
Formal Charge0
Complexity975
SMILES
CC(C)[C@@H](C(=O)NC(CCCN=C(N)N)C=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)NC(CC1=CC=CC=C1)C(=O)O.Cl.Cl
InChI
InChI=1S/C27H44N10O6.2ClH/c1-16(2)21(23(40)34-18(15-38)10-6-12-32-25(28)29)37-22(39)19(11-7-13-33-26(30)31)35-27(43)36-20(24(41)42)14-17-8-4-3-5-9-17;;/h3-5,8-9,15-16,18-21H,6-7,10-14H2,1-2H3,(H,34,40)(H,37,39)(H,41,42)(H4,28,29,32)(H4,30,31,33)(H2,35,36,43);2*1H/t18?,19-,20?,21-;;/m0../s1
InChIKey
YAHXZYICKJUJEO-BXLPLHKWSA-N
Chemical Structure
2D Structure
2D structure of Antipain (hydrochloride)
CAS: 37682-72-7
CID: 16218941
Formula: C27H46Cl2N10O6
MW: 677.6
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight677.6
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count8
Rotatable Bond Count19
Exact Mass676.2978846
Monoisotopic Mass676.2978846
Topological Polar Surface Area283 Ų
Heavy Atom Count45
Formal Charge0
Complexity975
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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