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

C32H33N9O7 — CID 135667636

IUPAC5-[[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
SMILESC#CCN(c1ccc(C(=O)NC(CCC(=O)NC(CCC(=O)O)c2nn[nH]n2)C(=O)O)cc1)C1CCc2cc3nc(C)[nH]c(=O)c3cc21
InChIInChI=1S/C32H33N9O7/c1-3-14-41(26-11-6-19-15-25-22(16-21(19)26)31(46)34-17(2)33-25)20-7-4-18(5-8-20)30(45)36-24(32(47)48)9-12-27(42)35-23(10-13-28(43)44)29-37-39-40-38-29/h1,4-5,7-8,15-16,23-24,26H,6,9-14H2,2H3,(H,35,42)(H,36,45)(H,43,44)(H,47,48)(H,33,34,46)(H,37,38,39,40)
InChIKeyMRHTTZIPPWKMML-UHFFFAOYSA-N
MW655.67 g/mol
LogP1.56
Rot. Bonds14

About 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

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 (PubChem CID 135667636) has the molecular formula C32H33N9O7 and a molecular weight of 655.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[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
PubChem CID135667636
Molecular FormulaC32H33N9O7
Molecular Weight655.67 g/mol
Exact Mass655.25
IUPAC Name5-[[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
SMILESC#CCN(c1ccc(C(=O)NC(CCC(=O)NC(CCC(=O)O)c2nn[nH]n2)C(=O)O)cc1)C1CCc2cc3nc(C)[nH]c(=O)c3cc21
InChIInChI=1S/C32H33N9O7/c1-3-14-41(26-11-6-19-15-25-22(16-21(19)26)31(46)34-17(2)33-25)20-7-4-18(5-8-20)30(45)36-24(32(47)48)9-12-27(42)35-23(10-13-28(43)44)29-37-39-40-38-29/h1,4-5,7-8,15-16,23-24,26H,6,9-14H2,2H3,(H,35,42)(H,36,45)(H,43,44)(H,47,48)(H,33,34,46)(H,37,38,39,40)
InChIKeyMRHTTZIPPWKMML-UHFFFAOYSA-N
XLogP1.56
TPSA236.25 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.67
LogP ≤ 51.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CCN(c1ccc(C(=O)NC(CCC(=O)NC(CCC(=O)O)c2nn[nH]n2)C(=O)O)cc1)C1CCc2cc3nc(C)[nH]c(=O)c3cc21.
What is the InChIKey of 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?
The InChIKey is MRHTTZIPPWKMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N9O7/c1-3-14-41(26-11-6-19-15-25-22(16-21(19)26)31(46)34-17(2)33-25)20-7-4-18(5-8-20)30(45)36-24(32(47)48)9-12-27(42)35-23(10-13-28(43)44)29-37-39-40-38-29/h1,4-5,7-8,15-16,23-24,26H,6,9-14H2,2H3,(H,35,42)(H,36,45)(H,43,44)(H,47,48)(H,33,34,46)(H,37,38,39,40).
What are the key properties of 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?
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 has a molecular weight of 655.67 g/mol, XLogP of 1.56, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135667636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).