(3S)-3-[[(2S)-6-[(3-acetylphenyl)carbamoylamino]-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

C44H54N8O10 — CID 15689734

IUPAC(3S)-3-[[(2S)-6-[(3-acetylphenyl)carbamoylamino]-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(=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/C44H54N8O10/c1-26(53)28-15-12-16-30(22-28)48-42(60)46-20-11-10-19-33(39(57)51-36(24-37(54)55)41(59)50-34(38(45)56)21-27-13-6-5-7-14-27)49-40(58)35(52-43(61)62-44(2,3)4)23-29-25-47-32-18-9-8-17-31(29)32/h5-9,12-18,22,25,33-36,47H,10-11,19-21,23-24H2,1-4H3,(H2,45,56)(H,49,58)(H,50,59)(H,51,57)(H,52,61)(H,54,55)(H2,46,48,60)/t33-,34-,35-,36-/m0/s1
InChIKeyDFEYLEJPVYHCDP-ZYADHFCISA-N
MW854.96 g/mol
LogP3.46
Rot. Bonds21

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

(3S)-3-[[(2S)-6-[(3-acetylphenyl)carbamoylamino]-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 15689734) has the molecular formula C44H54N8O10 and a molecular weight of 854.96 g/mol. Its IUPAC name is (3S)-3-[[(2S)-6-[(3-acetylphenyl)carbamoylamino]-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-6-[(3-acetylphenyl)carbamoylamino]-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID15689734
Molecular FormulaC44H54N8O10
Molecular Weight854.96 g/mol
Exact Mass854.40
IUPAC Name(3S)-3-[[(2S)-6-[(3-acetylphenyl)carbamoylamino]-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(=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/C44H54N8O10/c1-26(53)28-15-12-16-30(22-28)48-42(60)46-20-11-10-19-33(39(57)51-36(24-37(54)55)41(59)50-34(38(45)56)21-27-13-6-5-7-14-27)49-40(58)35(52-43(61)62-44(2,3)4)23-29-25-47-32-18-9-8-17-31(29)32/h5-9,12-18,22,25,33-36,47H,10-11,19-21,23-24H2,1-4H3,(H2,45,56)(H,49,58)(H,50,59)(H,51,57)(H,52,61)(H,54,55)(H2,46,48,60)/t33-,34-,35-,36-/m0/s1
InChIKeyDFEYLEJPVYHCDP-ZYADHFCISA-N
XLogP3.46
TPSA280.01 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.96
LogP ≤ 53.46
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-6-[(3-acetylphenyl)carbamoylamino]-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-6-[(3-acetylphenyl)carbamoylamino]-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (CID 15689734) is (3S)-3-[[(2S)-6-[(3-acetylphenyl)carbamoylamino]-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-6-[(3-acetylphenyl)carbamoylamino]-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-6-[(3-acetylphenyl)carbamoylamino]-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is CC(=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)-3-[[(2S)-6-[(3-acetylphenyl)carbamoylamino]-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is DFEYLEJPVYHCDP-ZYADHFCISA-N. The full InChI is InChI=1S/C44H54N8O10/c1-26(53)28-15-12-16-30(22-28)48-42(60)46-20-11-10-19-33(39(57)51-36(24-37(54)55)41(59)50-34(38(45)56)21-27-13-6-5-7-14-27)49-40(58)35(52-43(61)62-44(2,3)4)23-29-25-47-32-18-9-8-17-31(29)32/h5-9,12-18,22,25,33-36,47H,10-11,19-21,23-24H2,1-4H3,(H2,45,56)(H,49,58)(H,50,59)(H,51,57)(H,52,61)(H,54,55)(H2,46,48,60)/t33-,34-,35-,36-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-6-[(3-acetylphenyl)carbamoylamino]-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-6-[(3-acetylphenyl)carbamoylamino]-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 854.96 g/mol, XLogP of 3.46, 21 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-6-[(3-acetylphenyl)carbamoylamino]-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 15689734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).