(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[[(2S)-2-benzamido-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid

C46H52N8O8 — CID 10373344

IUPAC(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[[(2S)-2-benzamido-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid
SMILESCc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C46H52N8O8/c1-29-15-9-11-21-34(29)53-46(62)48-24-14-13-23-36(43(59)52-38(27-40(55)56)45(61)54(2)39(41(47)57)25-30-16-5-3-6-17-30)50-44(60)37(51-42(58)31-18-7-4-8-19-31)26-32-28-49-35-22-12-10-20-33(32)35/h3-12,15-22,28,36-39,49H,13-14,23-27H2,1-2H3,(H2,47,57)(H,50,60)(H,51,58)(H,52,59)(H,55,56)(H2,48,53,62)/t36-,37-,38-,39-/m0/s1
InChIKeyCWCGENAXXREFHW-GTKRZRNESA-N
MW844.97 g/mol
LogP3.81
Rot. Bonds21

About (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[[(2S)-2-benzamido-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[[(2S)-2-benzamido-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid (PubChem CID 10373344) has the molecular formula C46H52N8O8 and a molecular weight of 844.97 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[[(2S)-2-benzamido-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[[(2S)-2-benzamido-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid
PubChem CID10373344
Molecular FormulaC46H52N8O8
Molecular Weight844.97 g/mol
Exact Mass844.39
IUPAC Name(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[[(2S)-2-benzamido-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid
SMILESCc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C46H52N8O8/c1-29-15-9-11-21-34(29)53-46(62)48-24-14-13-23-36(43(59)52-38(27-40(55)56)45(61)54(2)39(41(47)57)25-30-16-5-3-6-17-30)50-44(60)37(51-42(58)31-18-7-4-8-19-31)26-32-28-49-35-22-12-10-20-33(32)35/h3-12,15-22,28,36-39,49H,13-14,23-27H2,1-2H3,(H2,47,57)(H,50,60)(H,51,58)(H,52,59)(H,55,56)(H2,48,53,62)/t36-,37-,38-,39-/m0/s1
InChIKeyCWCGENAXXREFHW-GTKRZRNESA-N
XLogP3.81
TPSA244.92 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.97
LogP ≤ 53.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[[(2S)-2-benzamido-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[[(2S)-2-benzamido-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[[(2S)-2-benzamido-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid (CID 10373344) is (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[[(2S)-2-benzamido-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[[(2S)-2-benzamido-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[[(2S)-2-benzamido-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid is Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[[(2S)-2-benzamido-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid?
The InChIKey is CWCGENAXXREFHW-GTKRZRNESA-N. The full InChI is InChI=1S/C46H52N8O8/c1-29-15-9-11-21-34(29)53-46(62)48-24-14-13-23-36(43(59)52-38(27-40(55)56)45(61)54(2)39(41(47)57)25-30-16-5-3-6-17-30)50-44(60)37(51-42(58)31-18-7-4-8-19-31)26-32-28-49-35-22-12-10-20-33(32)35/h3-12,15-22,28,36-39,49H,13-14,23-27H2,1-2H3,(H2,47,57)(H,50,60)(H,51,58)(H,52,59)(H,55,56)(H2,48,53,62)/t36-,37-,38-,39-/m0/s1.
What are the key properties of (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[[(2S)-2-benzamido-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[[(2S)-2-benzamido-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid has a molecular weight of 844.97 g/mol, XLogP of 3.81, 21 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[[(2S)-2-benzamido-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10373344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).