(2S)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-5-[[(2S)-6-[(4-azidobenzoyl)amino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

C38H45N13O9 — CID 155020992

About (2S)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-5-[[(2S)-6-[(4-azidobenzoyl)amino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-5-[[(2S)-6-[(4-azidobenzoyl)amino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 155020992) has the molecular formula C38H45N13O9 and a molecular weight of 827.86 g/mol. Its IUPAC name is (2S)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-5-[[(2S)-6-[(4-azidobenzoyl)amino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-5-[[(2S)-6-[(4-azidobenzoyl)amino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 155020992
• Molecular Formula: C38H45N13O9
• Molecular Weight: 827.86 g/mol
• Exact Mass: 827.35
• IUPAC Name: (2S)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-5-[[(2S)-6-[(4-azidobenzoyl)amino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• SMILES: COC(=O)[C@H](CCCCNC(=O)c1ccc(N=[N+]=[N-])cc1)NC(=O)CC[C@H](NC(=O)CC[C@@H](C)NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
• InChI: InChI=1S/C38H45N13O9/c1-21(44-34(55)23-7-11-24(12-8-23)42-19-26-20-43-32-31(45-26)35(56)49-38(39)48-32)6-16-29(52)46-27(36(57)58)15-17-30(53)47-28(37(59)60-2)5-3-4-18-41-33(54)22-9-13-25(14-10-22)50-51-40/h7-14,20-21,27-28,42H,3-6,15-19H2,1-2H3,(H,41,54)(H,44,55)(H,46,52)(H,47,53)(H,57,58)(H3,39,43,48,49,56)/t21-,27+,28+/m1/s1
• InChIKey: YICPMRUUKHBGSH-MHWRTBLVSA-N
• XLogP: 2.36
• TPSA: 338.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.86
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	8
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)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-5-[[(2S)-6-[(4-azidobenzoyl)amino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-5-[[(2S)-6-[(4-azidobenzoyl)amino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (CID 155020992) is (2S)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-5-[[(2S)-6-[(4-azidobenzoyl)amino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-5-[[(2S)-6-[(4-azidobenzoyl)amino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-5-[[(2S)-6-[(4-azidobenzoyl)amino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is COC(=O)[C@H](CCCCNC(=O)c1ccc(N=[N+]=[N-])cc1)NC(=O)CC[C@H](NC(=O)CC[C@@H](C)NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-5-[[(2S)-6-[(4-azidobenzoyl)amino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is YICPMRUUKHBGSH-MHWRTBLVSA-N. The full InChI is InChI=1S/C38H45N13O9/c1-21(44-34(55)23-7-11-24(12-8-23)42-19-26-20-43-32-31(45-26)35(56)49-38(39)48-32)6-16-29(52)46-27(36(57)58)15-17-30(53)47-28(37(59)60-2)5-3-4-18-41-33(54)22-9-13-25(14-10-22)50-51-40/h7-14,20-21,27-28,42H,3-6,15-19H2,1-2H3,(H,41,54)(H,44,55)(H,46,52)(H,47,53)(H,57,58)(H3,39,43,48,49,56)/t21-,27+,28+/m1/s1.

What are the key properties of (2S)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-5-[[(2S)-6-[(4-azidobenzoyl)amino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

(2S)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-5-[[(2S)-6-[(4-azidobenzoyl)amino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 827.86 g/mol, XLogP of 2.36, 22 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-5-[[(2S)-6-[(4-azidobenzoyl)amino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 155020992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).