(2S)-8-[(5S)-9-amino-5-(3-azidopropanoylamino)-4-oxononoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid

C34H46N12O8 — CID 159875267

About (2S)-8-[(5S)-9-amino-5-(3-azidopropanoylamino)-4-oxononoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid

(2S)-8-[(5S)-9-amino-5-(3-azidopropanoylamino)-4-oxononoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid (PubChem CID 159875267) has the molecular formula C34H46N12O8 and a molecular weight of 750.82 g/mol. Its IUPAC name is (2S)-8-[(5S)-9-amino-5-(3-azidopropanoylamino)-4-oxononoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid.

Molecular Properties

• Compound Name: (2S)-8-[(5S)-9-amino-5-(3-azidopropanoylamino)-4-oxononoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid
• PubChem CID: 159875267
• Molecular Formula: C34H46N12O8
• Molecular Weight: 750.82 g/mol
• Exact Mass: 750.36
• IUPAC Name: (2S)-8-[(5S)-9-amino-5-(3-azidopropanoylamino)-4-oxononoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid
• SMILES: [N-]=[N+]=NCCC(=O)N[C@@H](CCCCN)C(=O)CCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
• InChI: InChI=1S/C34H46N12O8/c35-15-2-1-6-25(42-28(49)14-16-40-46-37)27(48)7-4-18-54-17-3-5-24(47)12-13-26(33(52)53)43-31(50)21-8-10-22(11-9-21)38-19-23-20-39-30-29(41-23)32(51)45-34(36)44-30/h8-11,20,25-26,38H,1-7,12-19,35H2,(H,42,49)(H,43,50)(H,52,53)(H3,36,39,44,45,51)/t25-,26-/m0/s1
• InChIKey: NSUZYQKXBOAZGP-UIOOFZCWSA-N
• XLogP: 1.90
• TPSA: 323.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	750.82
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-8-[(5S)-9-amino-5-(3-azidopropanoylamino)-4-oxononoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid?

The IUPAC name of (2S)-8-[(5S)-9-amino-5-(3-azidopropanoylamino)-4-oxononoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid (CID 159875267) is (2S)-8-[(5S)-9-amino-5-(3-azidopropanoylamino)-4-oxononoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid.

What is the SMILES notation for (2S)-8-[(5S)-9-amino-5-(3-azidopropanoylamino)-4-oxononoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid?

The canonical SMILES for (2S)-8-[(5S)-9-amino-5-(3-azidopropanoylamino)-4-oxononoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid is [N-]=[N+]=NCCC(=O)N[C@@H](CCCCN)C(=O)CCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.

What is the InChIKey of (2S)-8-[(5S)-9-amino-5-(3-azidopropanoylamino)-4-oxononoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid?

The InChIKey is NSUZYQKXBOAZGP-UIOOFZCWSA-N. The full InChI is InChI=1S/C34H46N12O8/c35-15-2-1-6-25(42-28(49)14-16-40-46-37)27(48)7-4-18-54-17-3-5-24(47)12-13-26(33(52)53)43-31(50)21-8-10-22(11-9-21)38-19-23-20-39-30-29(41-23)32(51)45-34(36)44-30/h8-11,20,25-26,38H,1-7,12-19,35H2,(H,42,49)(H,43,50)(H,52,53)(H3,36,39,44,45,51)/t25-,26-/m0/s1.

What are the key properties of (2S)-8-[(5S)-9-amino-5-(3-azidopropanoylamino)-4-oxononoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid?

(2S)-8-[(5S)-9-amino-5-(3-azidopropanoylamino)-4-oxononoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid has a molecular weight of 750.82 g/mol, XLogP of 1.90, 26 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-8-[(5S)-9-amino-5-(3-azidopropanoylamino)-4-oxononoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid is sourced from PubChem (CID 159875267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).