(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(5Z)-5-hydrazinylidene-6-[2-[3-oxo-3-(2,3,4,6-tetrafluoro-5-methylphenoxy)propoxy]ethylimino]hexyl]amino]-5-oxopentanoic acid

C37H41F4N11O8 — CID 164574775

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(5Z)-5-hydrazinylidene-6-[2-[3-oxo-3-(2,3,4,6-tetrafluoro-5-methylphenoxy)propoxy]ethylimino]hexyl]amino]-5-oxopentanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(5Z)-5-hydrazinylidene-6-[2-[3-oxo-3-(2,3,4,6-tetrafluoro-5-methylphenoxy)propoxy]ethylimino]hexyl]amino]-5-oxopentanoic acid (PubChem CID 164574775) has the molecular formula C37H41F4N11O8 and a molecular weight of 843.80 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(5Z)-5-hydrazinylidene-6-[2-[3-oxo-3-(2,3,4,6-tetrafluoro-5-methylphenoxy)propoxy]ethylimino]hexyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(5Z)-5-hydrazinylidene-6-[2-[3-oxo-3-(2,3,4,6-tetrafluoro-5-methylphenoxy)propoxy]ethylimino]hexyl]amino]-5-oxopentanoic acid
• PubChem CID: 164574775
• Molecular Formula: C37H41F4N11O8
• Molecular Weight: 843.80 g/mol
• Exact Mass: 843.31
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(5Z)-5-hydrazinylidene-6-[2-[3-oxo-3-(2,3,4,6-tetrafluoro-5-methylphenoxy)propoxy]ethylimino]hexyl]amino]-5-oxopentanoic acid
• SMILES: Cc1c(F)c(F)c(F)c(OC(=O)CCOCC/N=C/C(CCCCNC(=O)CC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)=N\N)c1F
• InChI: InChI=1S/C37H41F4N11O8/c1-19-27(38)29(40)30(41)32(28(19)39)60-26(54)11-14-59-15-13-44-16-22(52-43)4-2-3-12-45-25(53)10-9-24(36(57)58)49-34(55)20-5-7-21(8-6-20)46-17-23-18-47-33-31(48-23)35(56)51-37(42)50-33/h5-8,16,18,24,46H,2-4,9-15,17,43H2,1H3,(H,45,53)(H,49,55)(H,57,58)(H3,42,47,50,51,56)/b44-16+,52-22-/t24-/m0/s1
• InChIKey: PQMNIKMVBVIZML-QRRZCHOJSA-N
• XLogP: 2.42
• TPSA: 291.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.80
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[[(5Z)-5-hydrazinylidene-6-[2-[3-oxo-3-(2,3,4,6-tetrafluoro-5-methylphenoxy)propoxy]ethylimino]hexyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(5Z)-5-hydrazinylidene-6-[2-[3-oxo-3-(2,3,4,6-tetrafluoro-5-methylphenoxy)propoxy]ethylimino]hexyl]amino]-5-oxopentanoic acid (CID 164574775) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(5Z)-5-hydrazinylidene-6-[2-[3-oxo-3-(2,3,4,6-tetrafluoro-5-methylphenoxy)propoxy]ethylimino]hexyl]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-[[(5Z)-5-hydrazinylidene-6-[2-[3-oxo-3-(2,3,4,6-tetrafluoro-5-methylphenoxy)propoxy]ethylimino]hexyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(5Z)-5-hydrazinylidene-6-[2-[3-oxo-3-(2,3,4,6-tetrafluoro-5-methylphenoxy)propoxy]ethylimino]hexyl]amino]-5-oxopentanoic acid is Cc1c(F)c(F)c(F)c(OC(=O)CCOCC/N=C/C(CCCCNC(=O)CC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)=N\N)c1F.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(5Z)-5-hydrazinylidene-6-[2-[3-oxo-3-(2,3,4,6-tetrafluoro-5-methylphenoxy)propoxy]ethylimino]hexyl]amino]-5-oxopentanoic acid?

The InChIKey is PQMNIKMVBVIZML-QRRZCHOJSA-N. The full InChI is InChI=1S/C37H41F4N11O8/c1-19-27(38)29(40)30(41)32(28(19)39)60-26(54)11-14-59-15-13-44-16-22(52-43)4-2-3-12-45-25(53)10-9-24(36(57)58)49-34(55)20-5-7-21(8-6-20)46-17-23-18-47-33-31(48-23)35(56)51-37(42)50-33/h5-8,16,18,24,46H,2-4,9-15,17,43H2,1H3,(H,45,53)(H,49,55)(H,57,58)(H3,42,47,50,51,56)/b44-16+,52-22-/t24-/m0/s1.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(5Z)-5-hydrazinylidene-6-[2-[3-oxo-3-(2,3,4,6-tetrafluoro-5-methylphenoxy)propoxy]ethylimino]hexyl]amino]-5-oxopentanoic acid?

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(5Z)-5-hydrazinylidene-6-[2-[3-oxo-3-(2,3,4,6-tetrafluoro-5-methylphenoxy)propoxy]ethylimino]hexyl]amino]-5-oxopentanoic acid has a molecular weight of 843.80 g/mol, XLogP of 2.42, 22 rotatable bonds, 7 hydrogen bond donors, and 15 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-[[(5Z)-5-hydrazinylidene-6-[2-[3-oxo-3-(2,3,4,6-tetrafluoro-5-methylphenoxy)propoxy]ethylimino]hexyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 164574775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).