(2R)-2-[[(4S)-4-carboxy-4-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid

C32H33N5O10 — CID 135487419

IUPAC(2R)-2-[[(4S)-4-carboxy-4-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid
SMILESC#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)cc1)[C@H]1CCc2cc3nc(CO)[nH]c(=O)c3cc21
InChIInChI=1S/C32H33N5O10/c1-2-13-37(25-10-5-18-14-24-21(15-20(18)25)30(43)36-26(16-38)33-24)19-6-3-17(4-7-19)29(42)35-23(32(46)47)8-11-27(39)34-22(31(44)45)9-12-28(40)41/h1,3-4,6-7,14-15,22-23,25,38H,5,8-13,16H2,(H,34,39)(H,35,42)(H,40,41)(H,44,45)(H,46,47)(H,33,36,43)/t22-,23+,25+/m1/s1
InChIKeyNVHRBQOZEMFKLD-CUYJMHBOSA-N
MW647.64 g/mol
LogP0.94
Rot. Bonds15

About (2R)-2-[[(4S)-4-carboxy-4-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid

(2R)-2-[[(4S)-4-carboxy-4-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid (PubChem CID 135487419) has the molecular formula C32H33N5O10 and a molecular weight of 647.64 g/mol. Its IUPAC name is (2R)-2-[[(4S)-4-carboxy-4-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[(4S)-4-carboxy-4-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid
PubChem CID135487419
Molecular FormulaC32H33N5O10
Molecular Weight647.64 g/mol
Exact Mass647.22
IUPAC Name(2R)-2-[[(4S)-4-carboxy-4-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid
SMILESC#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)cc1)[C@H]1CCc2cc3nc(CO)[nH]c(=O)c3cc21
InChIInChI=1S/C32H33N5O10/c1-2-13-37(25-10-5-18-14-24-21(15-20(18)25)30(43)36-26(16-38)33-24)19-6-3-17(4-7-19)29(42)35-23(32(46)47)8-11-27(39)34-22(31(44)45)9-12-28(40)41/h1,3-4,6-7,14-15,22-23,25,38H,5,8-13,16H2,(H,34,39)(H,35,42)(H,40,41)(H,44,45)(H,46,47)(H,33,36,43)/t22-,23+,25+/m1/s1
InChIKeyNVHRBQOZEMFKLD-CUYJMHBOSA-N
XLogP0.94
TPSA239.32 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.64
LogP ≤ 50.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(4S)-4-carboxy-4-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 137185098
CID 137185098
(2S)-2-[[4-[[2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]pentanedioic acid;methane
CID 161434360
5-[[3-carboxy-1-(2H-tetrazol-5-yl)propyl]amino]-2-[[4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoyl]amino]-5-oxopentanoic acid
CID 135667636
(2R)-2-[[(4S)-4-carboxy-4-[[4-[[(6S)-2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]butanoyl]-methylamino]pentanedioic acid
CID 136857663
tert-butyl (2S)-2-[[4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoyl]amino]-5-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 135480438
(6S)-2-(hydroxymethyl)-6-(4-methyl-N-prop-2-ynylanilino)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-4-one
CID 136629142
(2S)-4-[1-(carboxymethyl)tetrazol-5-yl]-2-[[4-[[(6S)-2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]butanoic acid
CID 136857669
benzotriazol-1-yl 4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate;(3S,8S)-5-oxononane-1,3,8-tricarboxylic acid;tris(trimethylsilyl) (3S,8S)-8-amino-5-oxooctane-1,3,8-tricarboxylate;tris(trimethylsilyl) (3S,8S)-8-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]-5-oxooctane-1,3,8-tricarboxylate
CID 159663600
tert-butyl 4-[[4-oxo-2-(phosphorosomethyl)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate
CID 136629887
(2S)-2-[[4-[(2-ethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid
CID 135722138
CID 135401930
CID 135401930
tert-butyl 4-[[(6S)-2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoate
CID 136828255

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(4S)-4-carboxy-4-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid?
The IUPAC name of (2R)-2-[[(4S)-4-carboxy-4-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid (CID 135487419) is (2R)-2-[[(4S)-4-carboxy-4-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[[(4S)-4-carboxy-4-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid?
The canonical SMILES for (2R)-2-[[(4S)-4-carboxy-4-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid is C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)cc1)[C@H]1CCc2cc3nc(CO)[nH]c(=O)c3cc21.
What is the InChIKey of (2R)-2-[[(4S)-4-carboxy-4-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid?
The InChIKey is NVHRBQOZEMFKLD-CUYJMHBOSA-N. The full InChI is InChI=1S/C32H33N5O10/c1-2-13-37(25-10-5-18-14-24-21(15-20(18)25)30(43)36-26(16-38)33-24)19-6-3-17(4-7-19)29(42)35-23(32(46)47)8-11-27(39)34-22(31(44)45)9-12-28(40)41/h1,3-4,6-7,14-15,22-23,25,38H,5,8-13,16H2,(H,34,39)(H,35,42)(H,40,41)(H,44,45)(H,46,47)(H,33,36,43)/t22-,23+,25+/m1/s1.
What are the key properties of (2R)-2-[[(4S)-4-carboxy-4-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid?
(2R)-2-[[(4S)-4-carboxy-4-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid has a molecular weight of 647.64 g/mol, XLogP of 0.94, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(4S)-4-carboxy-4-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid is sourced from PubChem (CID 135487419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).