(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-(3-azido-3-methylbutoxy)-3-methylbutyl]amino]-5-oxopentanoic acid

C29H39N11O6 — CID 167048577

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-(3-azido-3-methylbutoxy)-3-methylbutyl]amino]-5-oxopentanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-(3-azido-3-methylbutoxy)-3-methylbutyl]amino]-5-oxopentanoic acid (PubChem CID 167048577) has the molecular formula C29H39N11O6 and a molecular weight of 637.70 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-(3-azido-3-methylbutoxy)-3-methylbutyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-(3-azido-3-methylbutoxy)-3-methylbutyl]amino]-5-oxopentanoic acid
• PubChem CID: 167048577
• Molecular Formula: C29H39N11O6
• Molecular Weight: 637.70 g/mol
• Exact Mass: 637.31
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-(3-azido-3-methylbutoxy)-3-methylbutyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)(CCOC(C)(C)CCNC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)N=[N+]=[N-]
• InChI: InChI=1S/C29H39N11O6/c1-28(2,39-40-31)12-14-46-29(3,4)11-13-32-21(41)10-9-20(26(44)45)36-24(42)17-5-7-18(8-6-17)33-15-19-16-34-23-22(35-19)25(43)38-27(30)37-23/h5-8,16,20,33H,9-15H2,1-4H3,(H,32,41)(H,36,42)(H,44,45)(H3,30,34,37,38,43)/t20-/m0/s1
• InChIKey: UXEHHZYXJOVHKT-FQEVSTJZSA-N
• XLogP: 2.65
• TPSA: 263.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	637.70
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-(3-azido-3-methylbutoxy)-3-methylbutyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-(3-azido-3-methylbutoxy)-3-methylbutyl]amino]-5-oxopentanoic acid (CID 167048577) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-(3-azido-3-methylbutoxy)-3-methylbutyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-(3-azido-3-methylbutoxy)-3-methylbutyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-(3-azido-3-methylbutoxy)-3-methylbutyl]amino]-5-oxopentanoic acid is CC(C)(CCOC(C)(C)CCNC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)N=[N+]=[N-].

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-(3-azido-3-methylbutoxy)-3-methylbutyl]amino]-5-oxopentanoic acid?

The InChIKey is UXEHHZYXJOVHKT-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H39N11O6/c1-28(2,39-40-31)12-14-46-29(3,4)11-13-32-21(41)10-9-20(26(44)45)36-24(42)17-5-7-18(8-6-17)33-15-19-16-34-23-22(35-19)25(43)38-27(30)37-23/h5-8,16,20,33H,9-15H2,1-4H3,(H,32,41)(H,36,42)(H,44,45)(H3,30,34,37,38,43)/t20-/m0/s1.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-(3-azido-3-methylbutoxy)-3-methylbutyl]amino]-5-oxopentanoic acid?

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-(3-azido-3-methylbutoxy)-3-methylbutyl]amino]-5-oxopentanoic acid has a molecular weight of 637.70 g/mol, XLogP of 2.65, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-(3-azido-3-methylbutoxy)-3-methylbutyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 167048577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).