2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-carboxy-2-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]ethyl]amino]-5-oxopentanoic acid

C37H38N10O9S2 — CID 137166971

About 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-carboxy-2-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]ethyl]amino]-5-oxopentanoic acid

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-carboxy-2-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]ethyl]amino]-5-oxopentanoic acid (PubChem CID 137166971) has the molecular formula C37H38N10O9S2 and a molecular weight of 830.91 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-carboxy-2-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]ethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-carboxy-2-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]ethyl]amino]-5-oxopentanoic acid
• PubChem CID: 137166971
• Molecular Formula: C37H38N10O9S2
• Molecular Weight: 830.91 g/mol
• Exact Mass: 830.23
• IUPAC Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-carboxy-2-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]ethyl]amino]-5-oxopentanoic acid
• SMILES: Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)NC(CSSc4ccc(C(=O)NCC5CCCO5)c5cccnc45)C(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C37H38N10O9S2/c38-37-46-31-30(34(51)47-37)43-21(16-41-31)15-40-20-7-5-19(6-8-20)32(49)45-25(35(52)53)10-12-28(48)44-26(36(54)55)18-57-58-27-11-9-24(23-4-1-13-39-29(23)27)33(50)42-17-22-3-2-14-56-22/h1,4-9,11,13,16,22,25-26,40H,2-3,10,12,14-15,17-18H2,(H,42,50)(H,44,48)(H,45,49)(H,52,53)(H,54,55)(H3,38,41,46,47,51)
• InChIKey: RBHBFCIWFJSKCL-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 293.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.91
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-carboxy-2-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]ethyl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-carboxy-2-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]ethyl]amino]-5-oxopentanoic acid (CID 137166971) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-carboxy-2-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]ethyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-carboxy-2-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]ethyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-carboxy-2-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]ethyl]amino]-5-oxopentanoic acid is Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)NC(CSSc4ccc(C(=O)NCC5CCCO5)c5cccnc45)C(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.

What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-carboxy-2-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]ethyl]amino]-5-oxopentanoic acid?

The InChIKey is RBHBFCIWFJSKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N10O9S2/c38-37-46-31-30(34(51)47-37)43-21(16-41-31)15-40-20-7-5-19(6-8-20)32(49)45-25(35(52)53)10-12-28(48)44-26(36(54)55)18-57-58-27-11-9-24(23-4-1-13-39-29(23)27)33(50)42-17-22-3-2-14-56-22/h1,4-9,11,13,16,22,25-26,40H,2-3,10,12,14-15,17-18H2,(H,42,50)(H,44,48)(H,45,49)(H,52,53)(H,54,55)(H3,38,41,46,47,51).

What are the key properties of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-carboxy-2-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]ethyl]amino]-5-oxopentanoic acid?

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-carboxy-2-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]ethyl]amino]-5-oxopentanoic acid has a molecular weight of 830.91 g/mol, XLogP of 2.34, 18 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-carboxy-2-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]ethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 137166971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).