(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-[(2-methoxyphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid

C43H54N8O10 — CID 14775117

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-[(2-methoxyphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid
SMILESCOc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C43H54N8O10/c1-43(2,3)61-42(59)51-33(23-27-25-46-29-17-9-8-16-28(27)29)39(56)47-31(19-12-13-21-45-41(58)50-30-18-10-11-20-35(30)60-4)38(55)49-34(24-36(52)53)40(57)48-32(37(44)54)22-26-14-6-5-7-15-26/h5-11,14-18,20,25,31-34,46H,12-13,19,21-24H2,1-4H3,(H2,44,54)(H,47,56)(H,48,57)(H,49,55)(H,51,59)(H,52,53)(H2,45,50,58)/t31-,32-,33-,34-/m0/s1
InChIKeyFIGISBJSOVEARM-CUPIEXAXSA-N
MW842.95 g/mol
LogP3.26
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-[(2-methoxyphenyl)carbamoylamino]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-[(2-methoxyphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid (PubChem CID 14775117) has the molecular formula C43H54N8O10 and a molecular weight of 842.95 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-[(2-methoxyphenyl)carbamoylamino]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-[(2-methoxyphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid
PubChem CID14775117
Molecular FormulaC43H54N8O10
Molecular Weight842.95 g/mol
Exact Mass842.40
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-[(2-methoxyphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid
SMILESCOc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C43H54N8O10/c1-43(2,3)61-42(59)51-33(23-27-25-46-29-17-9-8-16-28(27)29)39(56)47-31(19-12-13-21-45-41(58)50-30-18-10-11-20-35(30)60-4)38(55)49-34(24-36(52)53)40(57)48-32(37(44)54)22-26-14-6-5-7-15-26/h5-11,14-18,20,25,31-34,46H,12-13,19,21-24H2,1-4H3,(H2,44,54)(H,47,56)(H,48,57)(H,49,55)(H,51,59)(H,52,53)(H2,45,50,58)/t31-,32-,33-,34-/m0/s1
InChIKeyFIGISBJSOVEARM-CUPIEXAXSA-N
XLogP3.26
TPSA272.17 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.95
LogP ≤ 53.26
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-[(2-methoxyphenyl)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]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(2-methoxyphenyl)carbamoylamino]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-[(2-methoxyphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid (CID 14775117) 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-[(2-methoxyphenyl)carbamoylamino]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-[(2-methoxyphenyl)carbamoylamino]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-[(2-methoxyphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid is COc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.
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-[(2-methoxyphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid?
The InChIKey is FIGISBJSOVEARM-CUPIEXAXSA-N. The full InChI is InChI=1S/C43H54N8O10/c1-43(2,3)61-42(59)51-33(23-27-25-46-29-17-9-8-16-28(27)29)39(56)47-31(19-12-13-21-45-41(58)50-30-18-10-11-20-35(30)60-4)38(55)49-34(24-36(52)53)40(57)48-32(37(44)54)22-26-14-6-5-7-15-26/h5-11,14-18,20,25,31-34,46H,12-13,19,21-24H2,1-4H3,(H2,44,54)(H,47,56)(H,48,57)(H,49,55)(H,51,59)(H,52,53)(H2,45,50,58)/t31-,32-,33-,34-/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-[(2-methoxyphenyl)carbamoylamino]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-[(2-methoxyphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid has a molecular weight of 842.95 g/mol, XLogP of 3.26, 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-[(2-methoxyphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 14775117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).