(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-[(3-methoxycarbonylphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid

C44H54N8O11 — CID 15689733

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-[(3-methoxycarbonylphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid
SMILESCOC(=O)c1cccc(NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1
InChIInChI=1S/C44H54N8O11/c1-44(2,3)63-43(61)52-34(23-28-25-47-31-18-9-8-17-30(28)31)39(57)49-32(19-10-11-20-46-42(60)48-29-16-12-15-27(22-29)41(59)62-4)38(56)51-35(24-36(53)54)40(58)50-33(37(45)55)21-26-13-6-5-7-14-26/h5-9,12-18,22,25,32-35,47H,10-11,19-21,23-24H2,1-4H3,(H2,45,55)(H,49,57)(H,50,58)(H,51,56)(H,52,61)(H,53,54)(H2,46,48,60)/t32-,33-,34-,35-/m0/s1
InChIKeyYJMMQRORYCUFDF-BBACVFHCSA-N
MW870.96 g/mol
LogP3.04
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-[(3-methoxycarbonylphenyl)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-[(3-methoxycarbonylphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid (PubChem CID 15689733) has the molecular formula C44H54N8O11 and a molecular weight of 870.96 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-[(3-methoxycarbonylphenyl)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-[(3-methoxycarbonylphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid
PubChem CID15689733
Molecular FormulaC44H54N8O11
Molecular Weight870.96 g/mol
Exact Mass870.39
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-[(3-methoxycarbonylphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid
SMILESCOC(=O)c1cccc(NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1
InChIInChI=1S/C44H54N8O11/c1-44(2,3)63-43(61)52-34(23-28-25-47-31-18-9-8-17-30(28)31)39(57)49-32(19-10-11-20-46-42(60)48-29-16-12-15-27(22-29)41(59)62-4)38(56)51-35(24-36(53)54)40(58)50-33(37(45)55)21-26-13-6-5-7-14-26/h5-9,12-18,22,25,32-35,47H,10-11,19-21,23-24H2,1-4H3,(H2,45,55)(H,49,57)(H,50,58)(H,51,56)(H,52,61)(H,53,54)(H2,46,48,60)/t32-,33-,34-,35-/m0/s1
InChIKeyYJMMQRORYCUFDF-BBACVFHCSA-N
XLogP3.04
TPSA289.24 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.96
LogP ≤ 53.04
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

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-[(3-methoxycarbonylphenyl)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-[(3-methoxycarbonylphenyl)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-[(3-methoxycarbonylphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid (CID 15689733) 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-[(3-methoxycarbonylphenyl)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-[(3-methoxycarbonylphenyl)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-[(3-methoxycarbonylphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid is COC(=O)c1cccc(NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1.
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-[(3-methoxycarbonylphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid?
The InChIKey is YJMMQRORYCUFDF-BBACVFHCSA-N. The full InChI is InChI=1S/C44H54N8O11/c1-44(2,3)63-43(61)52-34(23-28-25-47-31-18-9-8-17-30(28)31)39(57)49-32(19-10-11-20-46-42(60)48-29-16-12-15-27(22-29)41(59)62-4)38(56)51-35(24-36(53)54)40(58)50-33(37(45)55)21-26-13-6-5-7-14-26/h5-9,12-18,22,25,32-35,47H,10-11,19-21,23-24H2,1-4H3,(H2,45,55)(H,49,57)(H,50,58)(H,51,56)(H,52,61)(H,53,54)(H2,46,48,60)/t32-,33-,34-,35-/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-[(3-methoxycarbonylphenyl)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-[(3-methoxycarbonylphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid has a molecular weight of 870.96 g/mol, XLogP of 3.04, 21 rotatable bonds, 9 hydrogen bond donors, and 10 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-[(3-methoxycarbonylphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 15689733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).