(2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[2-[(6-methyl-5-methylideneheptan-2-yl)disulfanyl]ethylamino]-5-oxopentanoic acid

C32H42N6O5S2 — CID 158321993

About (2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[2-[(6-methyl-5-methylideneheptan-2-yl)disulfanyl]ethylamino]-5-oxopentanoic acid

(2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[2-[(6-methyl-5-methylideneheptan-2-yl)disulfanyl]ethylamino]-5-oxopentanoic acid (PubChem CID 158321993) has the molecular formula C32H42N6O5S2 and a molecular weight of 654.86 g/mol. Its IUPAC name is (2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[2-[(6-methyl-5-methylideneheptan-2-yl)disulfanyl]ethylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[2-[(6-methyl-5-methylideneheptan-2-yl)disulfanyl]ethylamino]-5-oxopentanoic acid
• PubChem CID: 158321993
• Molecular Formula: C32H42N6O5S2
• Molecular Weight: 654.86 g/mol
• Exact Mass: 654.27
• IUPAC Name: (2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[2-[(6-methyl-5-methylideneheptan-2-yl)disulfanyl]ethylamino]-5-oxopentanoic acid
• SMILES: C=C(CCC(C)SSCCNC(=O)CC[C@H](CC(=O)c1ccc(CCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(C)C
• InChI: InChI=1S/C32H42N6O5S2/c1-19(2)20(3)5-6-21(4)45-44-16-15-34-27(40)14-12-24(31(42)43)17-26(39)23-10-7-22(8-11-23)9-13-25-18-35-29-28(36-25)30(41)38-32(33)37-29/h7-8,10-11,18-19,21,24H,3,5-6,9,12-17H2,1-2,4H3,(H,34,40)(H,42,43)(H3,33,35,37,38,41)/t21?,24-/m1/s1
• InChIKey: KKTDMBYJCOSSEQ-MQNHUJCZSA-N
• XLogP: 5.01
• TPSA: 181.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.86
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[2-[(6-methyl-5-methylideneheptan-2-yl)disulfanyl]ethylamino]-5-oxopentanoic acid?

The IUPAC name of (2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[2-[(6-methyl-5-methylideneheptan-2-yl)disulfanyl]ethylamino]-5-oxopentanoic acid (CID 158321993) is (2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[2-[(6-methyl-5-methylideneheptan-2-yl)disulfanyl]ethylamino]-5-oxopentanoic acid.

What is the SMILES notation for (2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[2-[(6-methyl-5-methylideneheptan-2-yl)disulfanyl]ethylamino]-5-oxopentanoic acid?

The canonical SMILES for (2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[2-[(6-methyl-5-methylideneheptan-2-yl)disulfanyl]ethylamino]-5-oxopentanoic acid is C=C(CCC(C)SSCCNC(=O)CC[C@H](CC(=O)c1ccc(CCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(C)C.

What is the InChIKey of (2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[2-[(6-methyl-5-methylideneheptan-2-yl)disulfanyl]ethylamino]-5-oxopentanoic acid?

The InChIKey is KKTDMBYJCOSSEQ-MQNHUJCZSA-N. The full InChI is InChI=1S/C32H42N6O5S2/c1-19(2)20(3)5-6-21(4)45-44-16-15-34-27(40)14-12-24(31(42)43)17-26(39)23-10-7-22(8-11-23)9-13-25-18-35-29-28(36-25)30(41)38-32(33)37-29/h7-8,10-11,18-19,21,24H,3,5-6,9,12-17H2,1-2,4H3,(H,34,40)(H,42,43)(H3,33,35,37,38,41)/t21?,24-/m1/s1.

What are the key properties of (2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[2-[(6-methyl-5-methylideneheptan-2-yl)disulfanyl]ethylamino]-5-oxopentanoic acid?

(2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[2-[(6-methyl-5-methylideneheptan-2-yl)disulfanyl]ethylamino]-5-oxopentanoic acid has a molecular weight of 654.86 g/mol, XLogP of 5.01, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[2-[(6-methyl-5-methylideneheptan-2-yl)disulfanyl]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 158321993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).