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Antagonist G 10mg

CAT: 0628-A23113-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A23113-10Size:10 mg
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CAS Number
115150-59-9

Chemical Information

Antagonist G
CAS Number115150-59-9
PubChem CID163960
IUPAC Name(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide
Molecular FormulaC49H66N12O6S
Molecular Weight951.2
XLogP3.3
Topological Polar Surface Area327
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count9
Rotatable Bond Count26
Heavy Atom Count68
Formal Charge0
Complexity1700
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)N(C)C(=O)[C@@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C49H66N12O6S/c1-29(2)23-39(45(64)57-38(43(51)62)20-22-68-4)58-46(65)40(25-31-27-55-36-18-10-8-15-33(31)36)59-47(66)42(24-30-13-6-5-7-14-30)61(3)48(67)41(26-32-28-56-37-19-11-9-16-34(32)37)60-44(63)35(50)17-12-21-54-49(52)53/h5-11,13-16,18-19,27-29,35,38-42,55-56H,12,17,20-26,50H2,1-4H3,(H2,51,62)(H,57,64)(H,58,65)(H,59,66)(H,60,63)(H4,52,53,54)/t35-,38-,39-,40+,41+,42-/m0/s1
InChIKey
CUCSSYAUKKIDJV-FAXBSAIASA-N
Chemical Structure
2D Structure
2D structure of Antagonist G
CAS: 115150-59-9
CID: 163960
Formula: C49H66N12O6S
MW: 951.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight951.2
XLogP33.3
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count9
Rotatable Bond Count26
Exact Mass950.49489905
Monoisotopic Mass950.49489905
Topological Polar Surface Area327 Ų
Heavy Atom Count68
Formal Charge0
Complexity1700
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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