(4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxopentanoic acid

C28H29N5O7 — CID 135474466

About (4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 135474466) has the molecular formula C28H29N5O7 and a molecular weight of 547.57 g/mol. Its IUPAC name is (4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxopentanoic acid
• PubChem CID: 135474466
• Molecular Formula: C28H29N5O7
• Molecular Weight: 547.57 g/mol
• Exact Mass: 547.21
• IUPAC Name: (4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxopentanoic acid
• SMILES: C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)O)cc1
• InChI: InChI=1S/C28H29N5O7/c1-4-13-33(15-18-5-10-22-21(14-18)26(37)31-17(3)30-22)20-8-6-19(7-9-20)25(36)32-23(11-12-24(34)35)27(38)29-16(2)28(39)40/h1,5-10,14,16,23H,11-13,15H2,2-3H3,(H,29,38)(H,32,36)(H,34,35)(H,39,40)(H,30,31,37)/t16-,23-/m0/s1
• InChIKey: RIKWCTBHHPLERP-HJPURHCSSA-N
• XLogP: 1.42
• TPSA: 181.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.57
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxopentanoic acid (CID 135474466) is (4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxopentanoic acid is C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)O)cc1.

What is the InChIKey of (4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxopentanoic acid?

The InChIKey is RIKWCTBHHPLERP-HJPURHCSSA-N. The full InChI is InChI=1S/C28H29N5O7/c1-4-13-33(15-18-5-10-22-21(14-18)26(37)31-17(3)30-22)20-8-6-19(7-9-20)25(36)32-23(11-12-24(34)35)27(38)29-16(2)28(39)40/h1,5-10,14,16,23H,11-13,15H2,2-3H3,(H,29,38)(H,32,36)(H,34,35)(H,39,40)(H,30,31,37)/t16-,23-/m0/s1.

What are the key properties of (4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 547.57 g/mol, XLogP of 1.42, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 135474466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).