(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-(quinoline-3-carbonylamino)hexanoyl]amino]-4-oxobutanoic acid

C45H52N8O9 — CID 14991572

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-(quinoline-3-carbonylamino)hexanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)c1cnc2ccccc2c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C45H52N8O9/c1-45(2,3)62-44(61)53-36(23-29-25-49-33-18-10-8-16-31(29)33)42(59)50-34(19-11-12-20-47-40(57)30-22-28-15-7-9-17-32(28)48-26-30)41(58)52-37(24-38(54)55)43(60)51-35(39(46)56)21-27-13-5-4-6-14-27/h4-10,13-18,22,25-26,34-37,49H,11-12,19-21,23-24H2,1-3H3,(H2,46,56)(H,47,57)(H,50,59)(H,51,60)(H,52,58)(H,53,61)(H,54,55)/t34-,35-,36-,37-/m0/s1
InChIKeyHHYKRIBHFNFXEL-BQYLNSIHSA-N
MW848.96 g/mol
LogP3.41
Rot. Bonds20

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-(quinoline-3-carbonylamino)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-(quinoline-3-carbonylamino)hexanoyl]amino]-4-oxobutanoic acid (PubChem CID 14991572) has the molecular formula C45H52N8O9 and a molecular weight of 848.96 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-(quinoline-3-carbonylamino)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-(quinoline-3-carbonylamino)hexanoyl]amino]-4-oxobutanoic acid
PubChem CID14991572
Molecular FormulaC45H52N8O9
Molecular Weight848.96 g/mol
Exact Mass848.39
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-(quinoline-3-carbonylamino)hexanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)c1cnc2ccccc2c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C45H52N8O9/c1-45(2,3)62-44(61)53-36(23-29-25-49-33-18-10-8-16-31(29)33)42(59)50-34(19-11-12-20-47-40(57)30-22-28-15-7-9-17-32(28)48-26-30)41(58)52-37(24-38(54)55)43(60)51-35(39(46)56)21-27-13-5-4-6-14-27/h4-10,13-18,22,25-26,34-37,49H,11-12,19-21,23-24H2,1-3H3,(H2,46,56)(H,47,57)(H,50,59)(H,51,60)(H,52,58)(H,53,61)(H,54,55)/t34-,35-,36-,37-/m0/s1
InChIKeyHHYKRIBHFNFXEL-BQYLNSIHSA-N
XLogP3.41
TPSA263.80 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.96
LogP ≤ 53.41
H-Bond Donors ≤ 58
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-(quinoline-3-carbonylamino)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-(quinoline-3-carbonylamino)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-(quinoline-3-carbonylamino)hexanoyl]amino]-4-oxobutanoic acid (CID 14991572) 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-(quinoline-3-carbonylamino)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-(quinoline-3-carbonylamino)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-(quinoline-3-carbonylamino)hexanoyl]amino]-4-oxobutanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)c1cnc2ccccc2c1)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-(quinoline-3-carbonylamino)hexanoyl]amino]-4-oxobutanoic acid?
The InChIKey is HHYKRIBHFNFXEL-BQYLNSIHSA-N. The full InChI is InChI=1S/C45H52N8O9/c1-45(2,3)62-44(61)53-36(23-29-25-49-33-18-10-8-16-31(29)33)42(59)50-34(19-11-12-20-47-40(57)30-22-28-15-7-9-17-32(28)48-26-30)41(58)52-37(24-38(54)55)43(60)51-35(39(46)56)21-27-13-5-4-6-14-27/h4-10,13-18,22,25-26,34-37,49H,11-12,19-21,23-24H2,1-3H3,(H2,46,56)(H,47,57)(H,50,59)(H,51,60)(H,52,58)(H,53,61)(H,54,55)/t34-,35-,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-(quinoline-3-carbonylamino)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-(quinoline-3-carbonylamino)hexanoyl]amino]-4-oxobutanoic acid has a molecular weight of 848.96 g/mol, XLogP of 3.41, 20 rotatable bonds, 8 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-(quinoline-3-carbonylamino)hexanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 14991572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).