(2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-[2-[[3-[[(2S)-1-carboxy-3-oxobutan-2-yl]amino]-3-oxopropyl]disulfanyl]ethoxy]-5-oxopentanoic acid

C34H38N6O10S2 — CID 163923486

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

(2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-[2-[[3-[[(2S)-1-carboxy-3-oxobutan-2-yl]amino]-3-oxopropyl]disulfanyl]ethoxy]-5-oxopentanoic acid (PubChem CID 163923486) has the molecular formula C34H38N6O10S2 and a molecular weight of 754.84 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-[2-[[3-[[(2S)-1-carboxy-3-oxobutan-2-yl]amino]-3-oxopropyl]disulfanyl]ethoxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-[2-[[3-[[(2S)-1-carboxy-3-oxobutan-2-yl]amino]-3-oxopropyl]disulfanyl]ethoxy]-5-oxopentanoic acid
• PubChem CID: 163923486
• Molecular Formula: C34H38N6O10S2
• Molecular Weight: 754.84 g/mol
• Exact Mass: 754.21
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-[2-[[3-[[(2S)-1-carboxy-3-oxobutan-2-yl]amino]-3-oxopropyl]disulfanyl]ethoxy]-5-oxopentanoic acid
• SMILES: C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)OCCSSCCC(=O)N[C@@H](CC(=O)O)C(C)=O)C(=O)O)cc1
• InChI: InChI=1S/C34H38N6O10S2/c1-3-13-40(19-21-4-9-25-24(17-21)32(47)39-34(35)38-25)23-7-5-22(6-8-23)31(46)37-26(33(48)49)10-11-30(45)50-14-16-52-51-15-12-28(42)36-27(20(2)41)18-29(43)44/h1,4-9,17,26-27H,10-16,18-19H2,2H3,(H,36,42)(H,37,46)(H,43,44)(H,48,49)(H3,35,38,39,47)/t26-,27-/m0/s1
• InChIKey: RCLHFABAFWYQNF-SVBPBHIXSA-N
• XLogP: 1.97
• TPSA: 251.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.84
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-[2-[[3-[[(2S)-1-carboxy-3-oxobutan-2-yl]amino]-3-oxopropyl]disulfanyl]ethoxy]-5-oxopentanoic acid (CID 163923486) is (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-[2-[[3-[[(2S)-1-carboxy-3-oxobutan-2-yl]amino]-3-oxopropyl]disulfanyl]ethoxy]-5-oxopentanoic acid.

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

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

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

The InChIKey is RCLHFABAFWYQNF-SVBPBHIXSA-N. The full InChI is InChI=1S/C34H38N6O10S2/c1-3-13-40(19-21-4-9-25-24(17-21)32(47)39-34(35)38-25)23-7-5-22(6-8-23)31(46)37-26(33(48)49)10-11-30(45)50-14-16-52-51-15-12-28(42)36-27(20(2)41)18-29(43)44/h1,4-9,17,26-27H,10-16,18-19H2,2H3,(H,36,42)(H,37,46)(H,43,44)(H,48,49)(H3,35,38,39,47)/t26-,27-/m0/s1.

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

(2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-[2-[[3-[[(2S)-1-carboxy-3-oxobutan-2-yl]amino]-3-oxopropyl]disulfanyl]ethoxy]-5-oxopentanoic acid has a molecular weight of 754.84 g/mol, XLogP of 1.97, 21 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-[2-[[3-[[(2S)-1-carboxy-3-oxobutan-2-yl]amino]-3-oxopropyl]disulfanyl]ethoxy]-5-oxopentanoic acid is sourced from PubChem (CID 163923486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).