(3R)-4-[[5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentyl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid

C34H35N3O6 — CID 70098584

IUPAC(3R)-4-[[5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentyl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid
SMILESCOC(=O)c1ccc(NC(=O)CCC(C)CNC(=O)[C@@H](CC(=O)O)n2ccc(-c3ccc(-c4ccccc4)cc3)c2)cc1
InChIInChI=1S/C34H35N3O6/c1-23(8-17-31(38)36-29-15-13-27(14-16-29)34(42)43-2)21-35-33(41)30(20-32(39)40)37-19-18-28(22-37)26-11-9-25(10-12-26)24-6-4-3-5-7-24/h3-7,9-16,18-19,22-23,30H,8,17,20-21H2,1-2H3,(H,35,41)(H,36,38)(H,39,40)/t23?,30-/m1/s1
InChIKeyCXYRQHAFXVXIGX-JSTCWRMYSA-N
MW581.67 g/mol
LogP5.80
Rot. Bonds13

About (3R)-4-[[5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentyl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid

(3R)-4-[[5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentyl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid (PubChem CID 70098584) has the molecular formula C34H35N3O6 and a molecular weight of 581.67 g/mol. Its IUPAC name is (3R)-4-[[5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentyl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid.

Molecular Properties

Compound Name(3R)-4-[[5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentyl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid
PubChem CID70098584
Molecular FormulaC34H35N3O6
Molecular Weight581.67 g/mol
Exact Mass581.25
IUPAC Name(3R)-4-[[5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentyl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid
SMILESCOC(=O)c1ccc(NC(=O)CCC(C)CNC(=O)[C@@H](CC(=O)O)n2ccc(-c3ccc(-c4ccccc4)cc3)c2)cc1
InChIInChI=1S/C34H35N3O6/c1-23(8-17-31(38)36-29-15-13-27(14-16-29)34(42)43-2)21-35-33(41)30(20-32(39)40)37-19-18-28(22-37)26-11-9-25(10-12-26)24-6-4-3-5-7-24/h3-7,9-16,18-19,22-23,30H,8,17,20-21H2,1-2H3,(H,35,41)(H,36,38)(H,39,40)/t23?,30-/m1/s1
InChIKeyCXYRQHAFXVXIGX-JSTCWRMYSA-N
XLogP5.80
TPSA126.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.67
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[4-methyl-5-[[(2R)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate
CID 70114094
(3R)-4-[(2-hydroxy-5-methylhexyl)amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid
CID 57214982
(3S)-4-[2-(4-methoxycarbonylphenyl)-2-(4-methylpentanoyl)hydrazinyl]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid
CID 57275090
methyl 4-[[4-methyl-2-[[4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]pentanoyl]amino]benzoate
CID 18341517
(2R)-5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentanoate
CID 6949424
methyl 4-[[2-[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate
CID 43936617
ethyl 4-[[4-methyl-5-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]pentanoyl]amino]benzoate
CID 70142785
(2R)-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxo-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid
CID 70145313
methyl 4-[3-(2-methylpropoxy)propanoylamino]benzoate
CID 38953143
1-(4-hydroxy-2-methylbutyl)-3-(4-phenylphenyl)urea
CID 111472820
methyl 4-[[(2R)-2-methyl-3-phenylpropanoyl]amino]benzoate
CID 160724491
methyl 4-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]carbamoylamino]benzoate
CID 166872286

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentyl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid?
The IUPAC name of (3R)-4-[[5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentyl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid (CID 70098584) is (3R)-4-[[5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentyl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid.
What is the SMILES notation for (3R)-4-[[5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentyl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid?
The canonical SMILES for (3R)-4-[[5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentyl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid is COC(=O)c1ccc(NC(=O)CCC(C)CNC(=O)[C@@H](CC(=O)O)n2ccc(-c3ccc(-c4ccccc4)cc3)c2)cc1.
What is the InChIKey of (3R)-4-[[5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentyl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid?
The InChIKey is CXYRQHAFXVXIGX-JSTCWRMYSA-N. The full InChI is InChI=1S/C34H35N3O6/c1-23(8-17-31(38)36-29-15-13-27(14-16-29)34(42)43-2)21-35-33(41)30(20-32(39)40)37-19-18-28(22-37)26-11-9-25(10-12-26)24-6-4-3-5-7-24/h3-7,9-16,18-19,22-23,30H,8,17,20-21H2,1-2H3,(H,35,41)(H,36,38)(H,39,40)/t23?,30-/m1/s1.
What are the key properties of (3R)-4-[[5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentyl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid?
(3R)-4-[[5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentyl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid has a molecular weight of 581.67 g/mol, XLogP of 5.80, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[[5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentyl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid is sourced from PubChem (CID 70098584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).