(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

C29H28N8O6 — CID 136857669

About (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

(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 (PubChem CID 136857669) has the molecular formula C29H28N8O6 and a molecular weight of 584.59 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 136857669
• Molecular Formula: C29H28N8O6
• Molecular Weight: 584.59 g/mol
• Exact Mass: 584.21
• IUPAC Name: (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
• SMILES: C#CCN(c1ccc(C(=O)N[C@@H](CCc2nnnn2CC(=O)O)C(=O)O)cc1)[C@H]1CCc2cc3nc(C)[nH]c(=O)c3cc21
• InChI: InChI=1S/C29H28N8O6/c1-3-12-36(24-10-6-18-13-23-21(14-20(18)24)28(41)31-16(2)30-23)19-7-4-17(5-8-19)27(40)32-22(29(42)43)9-11-25-33-34-35-37(25)15-26(38)39/h1,4-5,7-8,13-14,22,24H,6,9-12,15H2,2H3,(H,32,40)(H,38,39)(H,42,43)(H,30,31,41)/t22-,24-/m0/s1
• InChIKey: FEKKDMFCZYEKKE-UPVQGACJSA-N
• XLogP: 1.25
• TPSA: 196.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.59
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C#CCN(c1ccc(C(=O)N[C@@H](CCc2nnnn2CC(=O)O)C(=O)O)cc1)[C@H]1CCc2cc3nc(C)[nH]c(=O)c3cc21.

What is the InChIKey of (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?

The InChIKey is FEKKDMFCZYEKKE-UPVQGACJSA-N. The full InChI is InChI=1S/C29H28N8O6/c1-3-12-36(24-10-6-18-13-23-21(14-20(18)24)28(41)31-16(2)30-23)19-7-4-17(5-8-19)27(40)32-22(29(42)43)9-11-25-33-34-35-37(25)15-26(38)39/h1,4-5,7-8,13-14,22,24H,6,9-12,15H2,2H3,(H,32,40)(H,38,39)(H,42,43)(H,30,31,41)/t22-,24-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 584.59 g/mol, XLogP of 1.25, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 136857669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).