(2S)-2-[[2-(1-hydroxy-1-phosphoroso-2-quinolin-2-ylsulfanylethyl)-4-methylpentanoyl]amino]-3-[1-[(4-methoxycarbonylbenzoyl)amino]indol-3-yl]propanoic acid

C37H37N4O8PS — CID 54539515

IUPAC(2S)-2-[[2-(1-hydroxy-1-phosphoroso-2-quinolin-2-ylsulfanylethyl)-4-methylpentanoyl]amino]-3-[1-[(4-methoxycarbonylbenzoyl)amino]indol-3-yl]propanoic acid
SMILESCOC(=O)c1ccc(C(=O)Nn2cc(C[C@H](NC(=O)C(CC(C)C)C(O)(CSc3ccc4ccccc4n3)P=O)C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C37H37N4O8PS/c1-22(2)18-28(37(47,50-48)21-51-32-17-16-23-8-4-6-10-29(23)38-32)34(43)39-30(35(44)45)19-26-20-41(31-11-7-5-9-27(26)31)40-33(42)24-12-14-25(15-13-24)36(46)49-3/h4-17,20,22,28,30,47H,18-19,21H2,1-3H3,(H,39,43)(H,40,42)(H,44,45)/t28?,30-,37?/m0/s1
InChIKeyRAGVRNSQSADMRZ-HYSPCUCSSA-N
MW728.76 g/mol
LogP5.91
Rot. Bonds15

About (2S)-2-[[2-(1-hydroxy-1-phosphoroso-2-quinolin-2-ylsulfanylethyl)-4-methylpentanoyl]amino]-3-[1-[(4-methoxycarbonylbenzoyl)amino]indol-3-yl]propanoic acid

(2S)-2-[[2-(1-hydroxy-1-phosphoroso-2-quinolin-2-ylsulfanylethyl)-4-methylpentanoyl]amino]-3-[1-[(4-methoxycarbonylbenzoyl)amino]indol-3-yl]propanoic acid (PubChem CID 54539515) has the molecular formula C37H37N4O8PS and a molecular weight of 728.76 g/mol. Its IUPAC name is (2S)-2-[[2-(1-hydroxy-1-phosphoroso-2-quinolin-2-ylsulfanylethyl)-4-methylpentanoyl]amino]-3-[1-[(4-methoxycarbonylbenzoyl)amino]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(1-hydroxy-1-phosphoroso-2-quinolin-2-ylsulfanylethyl)-4-methylpentanoyl]amino]-3-[1-[(4-methoxycarbonylbenzoyl)amino]indol-3-yl]propanoic acid
PubChem CID54539515
Molecular FormulaC37H37N4O8PS
Molecular Weight728.76 g/mol
Exact Mass728.21
IUPAC Name(2S)-2-[[2-(1-hydroxy-1-phosphoroso-2-quinolin-2-ylsulfanylethyl)-4-methylpentanoyl]amino]-3-[1-[(4-methoxycarbonylbenzoyl)amino]indol-3-yl]propanoic acid
SMILESCOC(=O)c1ccc(C(=O)Nn2cc(C[C@H](NC(=O)C(CC(C)C)C(O)(CSc3ccc4ccccc4n3)P=O)C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C37H37N4O8PS/c1-22(2)18-28(37(47,50-48)21-51-32-17-16-23-8-4-6-10-29(23)38-32)34(43)39-30(35(44)45)19-26-20-41(31-11-7-5-9-27(26)31)40-33(42)24-12-14-25(15-13-24)36(46)49-3/h4-17,20,22,28,30,47H,18-19,21H2,1-3H3,(H,39,43)(H,40,42)(H,44,45)/t28?,30-,37?/m0/s1
InChIKeyRAGVRNSQSADMRZ-HYSPCUCSSA-N
XLogP5.91
TPSA176.92 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.76
LogP ≤ 55.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-(1-hydroxy-1-phosphoroso-2-quinolin-2-ylsulfanylethyl)-4-methylpentanoyl]amino]-3-[1-[(4-methoxycarbonylbenzoyl)amino]indol-3-yl]propanoic acid with MolForge

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Related Compounds

(3-carboxy-2-hydroxy-5-methyl-1-quinolin-2-ylsulfanylhexan-2-yl)-oxophosphanium
CID 159200601
(2S)-3-[1-[(2S)-2-amino-4-methylpentanoyl]indol-3-yl]-2-[(6-methoxy-5-methyl-6-oxo-2-sulfanylhexanoyl)amino]propanoic acid
CID 57094442
(2R)-3-(1-methoxycarbonylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid
CID 131719297
(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118707029
(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 126482760
(2S)-N-[(2R)-2-phenylpropyl]-2-quinolin-2-ylsulfanylpropanamide
CID 7754781
(2R)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483037
3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 166669213
[1-[1-[(4-carboxybenzoyl)amino]quinolin-1-ium-2-yl]sulfanyl-3-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-hydroxy-5-methylhexan-2-yl]-oxophosphanium
CID 123743646
methyl 4-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoate
CID 4543518
(2R)-2-[[2-[(4-methoxybenzoyl)amino]-2-phenylacetyl]amino]-4-methylpentanoic acid
CID 119364694
(2R)-2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483105

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1-hydroxy-1-phosphoroso-2-quinolin-2-ylsulfanylethyl)-4-methylpentanoyl]amino]-3-[1-[(4-methoxycarbonylbenzoyl)amino]indol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2-(1-hydroxy-1-phosphoroso-2-quinolin-2-ylsulfanylethyl)-4-methylpentanoyl]amino]-3-[1-[(4-methoxycarbonylbenzoyl)amino]indol-3-yl]propanoic acid (CID 54539515) is (2S)-2-[[2-(1-hydroxy-1-phosphoroso-2-quinolin-2-ylsulfanylethyl)-4-methylpentanoyl]amino]-3-[1-[(4-methoxycarbonylbenzoyl)amino]indol-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(1-hydroxy-1-phosphoroso-2-quinolin-2-ylsulfanylethyl)-4-methylpentanoyl]amino]-3-[1-[(4-methoxycarbonylbenzoyl)amino]indol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(1-hydroxy-1-phosphoroso-2-quinolin-2-ylsulfanylethyl)-4-methylpentanoyl]amino]-3-[1-[(4-methoxycarbonylbenzoyl)amino]indol-3-yl]propanoic acid is COC(=O)c1ccc(C(=O)Nn2cc(C[C@H](NC(=O)C(CC(C)C)C(O)(CSc3ccc4ccccc4n3)P=O)C(=O)O)c3ccccc32)cc1.
What is the InChIKey of (2S)-2-[[2-(1-hydroxy-1-phosphoroso-2-quinolin-2-ylsulfanylethyl)-4-methylpentanoyl]amino]-3-[1-[(4-methoxycarbonylbenzoyl)amino]indol-3-yl]propanoic acid?
The InChIKey is RAGVRNSQSADMRZ-HYSPCUCSSA-N. The full InChI is InChI=1S/C37H37N4O8PS/c1-22(2)18-28(37(47,50-48)21-51-32-17-16-23-8-4-6-10-29(23)38-32)34(43)39-30(35(44)45)19-26-20-41(31-11-7-5-9-27(26)31)40-33(42)24-12-14-25(15-13-24)36(46)49-3/h4-17,20,22,28,30,47H,18-19,21H2,1-3H3,(H,39,43)(H,40,42)(H,44,45)/t28?,30-,37?/m0/s1.
What are the key properties of (2S)-2-[[2-(1-hydroxy-1-phosphoroso-2-quinolin-2-ylsulfanylethyl)-4-methylpentanoyl]amino]-3-[1-[(4-methoxycarbonylbenzoyl)amino]indol-3-yl]propanoic acid?
(2S)-2-[[2-(1-hydroxy-1-phosphoroso-2-quinolin-2-ylsulfanylethyl)-4-methylpentanoyl]amino]-3-[1-[(4-methoxycarbonylbenzoyl)amino]indol-3-yl]propanoic acid has a molecular weight of 728.76 g/mol, XLogP of 5.91, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1-hydroxy-1-phosphoroso-2-quinolin-2-ylsulfanylethyl)-4-methylpentanoyl]amino]-3-[1-[(4-methoxycarbonylbenzoyl)amino]indol-3-yl]propanoic acid is sourced from PubChem (CID 54539515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).