(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(5-methoxy-1H-indole-2-carbonyl)amino]hexanoyl]amino]-4-oxobutanoic acid

C45H54N8O10 — CID 14991576

IUPAC(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(5-methoxy-1H-indole-2-carbonyl)amino]hexanoyl]amino]-4-oxobutanoic acid
SMILESCOc1ccc2[nH]c(C(=O)NCCCC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)cc2c1
InChIInChI=1S/C45H54N8O10/c1-45(2,3)63-44(61)53-36(23-28-25-48-32-15-9-8-14-30(28)32)42(59)50-33(16-10-11-19-47-40(57)35-22-27-21-29(62-4)17-18-31(27)49-35)41(58)52-37(24-38(54)55)43(60)51-34(39(46)56)20-26-12-6-5-7-13-26/h5-9,12-15,17-18,21-22,25,33-34,36-37,48-49H,10-11,16,19-20,23-24H2,1-4H3,(H2,46,56)(H,47,57)(H,50,59)(H,51,60)(H,52,58)(H,53,61)(H,54,55)/t33-,34-,36-,37-/m0/s1
InChIKeyJNSFETXMWXPRFP-VEVNFNBLSA-N
MW866.97 g/mol
LogP3.35
Rot. Bonds21

About (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(5-methoxy-1H-indole-2-carbonyl)amino]hexanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(5-methoxy-1H-indole-2-carbonyl)amino]hexanoyl]amino]-4-oxobutanoic acid (PubChem CID 14991576) has the molecular formula C45H54N8O10 and a molecular weight of 866.97 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(5-methoxy-1H-indole-2-carbonyl)amino]hexanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(5-methoxy-1H-indole-2-carbonyl)amino]hexanoyl]amino]-4-oxobutanoic acid
PubChem CID14991576
Molecular FormulaC45H54N8O10
Molecular Weight866.97 g/mol
Exact Mass866.40
IUPAC Name(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(5-methoxy-1H-indole-2-carbonyl)amino]hexanoyl]amino]-4-oxobutanoic acid
SMILESCOc1ccc2[nH]c(C(=O)NCCCC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)cc2c1
InChIInChI=1S/C45H54N8O10/c1-45(2,3)63-44(61)53-36(23-28-25-48-32-15-9-8-14-30(28)32)42(59)50-33(16-10-11-19-47-40(57)35-22-27-21-29(62-4)17-18-31(27)49-35)41(58)52-37(24-38(54)55)43(60)51-34(39(46)56)20-26-12-6-5-7-13-26/h5-9,12-15,17-18,21-22,25,33-34,36-37,48-49H,10-11,16,19-20,23-24H2,1-4H3,(H2,46,56)(H,47,57)(H,50,59)(H,51,60)(H,52,58)(H,53,61)(H,54,55)/t33-,34-,36-,37-/m0/s1
InChIKeyJNSFETXMWXPRFP-VEVNFNBLSA-N
XLogP3.35
TPSA275.93 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.97
LogP ≤ 53.35
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(5-methoxy-1H-indole-2-carbonyl)amino]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]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(5-methoxy-1H-indole-2-carbonyl)amino]hexanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(5-methoxy-1H-indole-2-carbonyl)amino]hexanoyl]amino]-4-oxobutanoic acid (CID 14991576) is (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(5-methoxy-1H-indole-2-carbonyl)amino]hexanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(5-methoxy-1H-indole-2-carbonyl)amino]hexanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(5-methoxy-1H-indole-2-carbonyl)amino]hexanoyl]amino]-4-oxobutanoic acid is COc1ccc2[nH]c(C(=O)NCCCC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)cc2c1.
What is the InChIKey of (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(5-methoxy-1H-indole-2-carbonyl)amino]hexanoyl]amino]-4-oxobutanoic acid?
The InChIKey is JNSFETXMWXPRFP-VEVNFNBLSA-N. The full InChI is InChI=1S/C45H54N8O10/c1-45(2,3)63-44(61)53-36(23-28-25-48-32-15-9-8-14-30(28)32)42(59)50-33(16-10-11-19-47-40(57)35-22-27-21-29(62-4)17-18-31(27)49-35)41(58)52-37(24-38(54)55)43(60)51-34(39(46)56)20-26-12-6-5-7-13-26/h5-9,12-15,17-18,21-22,25,33-34,36-37,48-49H,10-11,16,19-20,23-24H2,1-4H3,(H2,46,56)(H,47,57)(H,50,59)(H,51,60)(H,52,58)(H,53,61)(H,54,55)/t33-,34-,36-,37-/m0/s1.
What are the key properties of (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(5-methoxy-1H-indole-2-carbonyl)amino]hexanoyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(5-methoxy-1H-indole-2-carbonyl)amino]hexanoyl]amino]-4-oxobutanoic acid has a molecular weight of 866.97 g/mol, XLogP of 3.35, 21 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(5-methoxy-1H-indole-2-carbonyl)amino]hexanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 14991576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).