(2S)-2-[[4-[[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]benzoyl]-methylamino]pentanedioic acid

C30H32N6O9 — CID 135991826

About (2S)-2-[[4-[[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]benzoyl]-methylamino]pentanedioic acid

(2S)-2-[[4-[[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]benzoyl]-methylamino]pentanedioic acid (PubChem CID 135991826) has the molecular formula C30H32N6O9 and a molecular weight of 620.62 g/mol. Its IUPAC name is (2S)-2-[[4-[[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]benzoyl]-methylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]benzoyl]-methylamino]pentanedioic acid
• PubChem CID: 135991826
• Molecular Formula: C30H32N6O9
• Molecular Weight: 620.62 g/mol
• Exact Mass: 620.22
• IUPAC Name: (2S)-2-[[4-[[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]benzoyl]-methylamino]pentanedioic acid
• SMILES: C#CCN(Cc1ccc2nc(NC(=O)CC[C@H](N)C(=O)O)[nH]c(=O)c2c1)c1ccc(C(=O)N(C)[C@@H](CCC(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C30H32N6O9/c1-3-14-36(19-7-5-18(6-8-19)27(41)35(2)23(29(44)45)11-13-25(38)39)16-17-4-10-22-20(15-17)26(40)34-30(32-22)33-24(37)12-9-21(31)28(42)43/h1,4-8,10,15,21,23H,9,11-14,16,31H2,2H3,(H,38,39)(H,42,43)(H,44,45)(H2,32,33,34,37,40)/t21-,23-/m0/s1
• InChIKey: CPVJPDFDYOFQOO-GMAHTHKFSA-N
• XLogP: 1.08
• TPSA: 236.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.62
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]benzoyl]-methylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[4-[[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]benzoyl]-methylamino]pentanedioic acid (CID 135991826) is (2S)-2-[[4-[[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]benzoyl]-methylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[4-[[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]benzoyl]-methylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[4-[[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]benzoyl]-methylamino]pentanedioic acid is C#CCN(Cc1ccc2nc(NC(=O)CC[C@H](N)C(=O)O)[nH]c(=O)c2c1)c1ccc(C(=O)N(C)[C@@H](CCC(=O)O)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[[4-[[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]benzoyl]-methylamino]pentanedioic acid?

The InChIKey is CPVJPDFDYOFQOO-GMAHTHKFSA-N. The full InChI is InChI=1S/C30H32N6O9/c1-3-14-36(19-7-5-18(6-8-19)27(41)35(2)23(29(44)45)11-13-25(38)39)16-17-4-10-22-20(15-17)26(40)34-30(32-22)33-24(37)12-9-21(31)28(42)43/h1,4-8,10,15,21,23H,9,11-14,16,31H2,2H3,(H,38,39)(H,42,43)(H,44,45)(H2,32,33,34,37,40)/t21-,23-/m0/s1.

What are the key properties of (2S)-2-[[4-[[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]benzoyl]-methylamino]pentanedioic acid?

(2S)-2-[[4-[[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]benzoyl]-methylamino]pentanedioic acid has a molecular weight of 620.62 g/mol, XLogP of 1.08, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]benzoyl]-methylamino]pentanedioic acid is sourced from PubChem (CID 135991826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).