(2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]oxy-5-oxopentanoic acid

C42H54N10O12S2 — CID 162692183

About (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]oxy-5-oxopentanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]oxy-5-oxopentanoic acid (PubChem CID 162692183) has the molecular formula C42H54N10O12S2 and a molecular weight of 955.09 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]oxy-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-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]oxy-5-oxopentanoic acid
• PubChem CID: 162692183
• Molecular Formula: C42H54N10O12S2
• Molecular Weight: 955.09 g/mol
• Exact Mass: 954.34
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]oxy-5-oxopentanoic acid
• SMILES: C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)OSSCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CNC(C)C)C(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C42H54N10O12S2/c1-7-17-52(21-26-8-13-30-29(19-26)39(59)51-42(43)50-30)28-11-9-27(10-12-28)38(58)48-31(40(60)61)14-15-34(54)64-66-65-18-16-33(53)45-23(4)35(55)46-24(5)36(56)47-25(6)37(57)49-32(41(62)63)20-44-22(2)3/h1,8-13,19,22-25,31-32,44H,14-18,20-21H2,2-6H3,(H,45,53)(H,46,55)(H,47,56)(H,48,58)(H,49,57)(H,60,61)(H,62,63)(H3,43,50,51,59)/t23-,24-,25-,31-,32-/m0/s1
• InChIKey: BLAHIZFHFLNSGZ-UAUDUVCCSA-N
• XLogP: 0.42
• TPSA: 333.44 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.09
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', '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-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]oxy-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-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]oxy-5-oxopentanoic acid (CID 162692183) is (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]oxy-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-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]oxy-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-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]oxy-5-oxopentanoic acid is C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)OSSCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CNC(C)C)C(=O)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-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]oxy-5-oxopentanoic acid?

The InChIKey is BLAHIZFHFLNSGZ-UAUDUVCCSA-N. The full InChI is InChI=1S/C42H54N10O12S2/c1-7-17-52(21-26-8-13-30-29(19-26)39(59)51-42(43)50-30)28-11-9-27(10-12-28)38(58)48-31(40(60)61)14-15-34(54)64-66-65-18-16-33(53)45-23(4)35(55)46-24(5)36(56)47-25(6)37(57)49-32(41(62)63)20-44-22(2)3/h1,8-13,19,22-25,31-32,44H,14-18,20-21H2,2-6H3,(H,45,53)(H,46,55)(H,47,56)(H,48,58)(H,49,57)(H,60,61)(H,62,63)(H3,43,50,51,59)/t23-,24-,25-,31-,32-/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-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]oxy-5-oxopentanoic acid?

(2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]oxy-5-oxopentanoic acid has a molecular weight of 955.09 g/mol, XLogP of 0.42, 26 rotatable bonds, 10 hydrogen bond donors, and 16 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-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]oxy-5-oxopentanoic acid is sourced from PubChem (CID 162692183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).