(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-1-[2,5-dioxo-1-[3-oxo-3-[(2E)-2-(5-oxohexan-2-ylidene)hydrazinyl]propyl]pyrrolidin-3-yl]sulfanyl-3-oxopropan-2-yl]amino]-5-oxopentanoic acid

C35H41N11O10S — CID 136614463

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-1-[2,5-dioxo-1-[3-oxo-3-[(2E)-2-(5-oxohexan-2-ylidene)hydrazinyl]propyl]pyrrolidin-3-yl]sulfanyl-3-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-1-[2,5-dioxo-1-[3-oxo-3-[(2E)-2-(5-oxohexan-2-ylidene)hydrazinyl]propyl]pyrrolidin-3-yl]sulfanyl-3-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 136614463) has the molecular formula C35H41N11O10S and a molecular weight of 807.85 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-1-[2,5-dioxo-1-[3-oxo-3-[(2E)-2-(5-oxohexan-2-ylidene)hydrazinyl]propyl]pyrrolidin-3-yl]sulfanyl-3-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-1-[2,5-dioxo-1-[3-oxo-3-[(2E)-2-(5-oxohexan-2-ylidene)hydrazinyl]propyl]pyrrolidin-3-yl]sulfanyl-3-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 136614463
• Molecular Formula: C35H41N11O10S
• Molecular Weight: 807.85 g/mol
• Exact Mass: 807.28
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-1-[2,5-dioxo-1-[3-oxo-3-[(2E)-2-(5-oxohexan-2-ylidene)hydrazinyl]propyl]pyrrolidin-3-yl]sulfanyl-3-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)CC/C(C)=N/NC(=O)CCN1C(=O)CC(SC[C@@H](C=O)NC(=O)CC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)C1=O
• InChI: InChI=1S/C35H41N11O10S/c1-18(3-4-19(2)48)44-45-27(50)11-12-46-28(51)13-25(33(46)54)57-17-23(16-47)39-26(49)10-9-24(34(55)56)41-31(52)20-5-7-21(8-6-20)37-14-22-15-38-30-29(40-22)32(53)43-35(36)42-30/h5-8,15-16,23-25,37H,3-4,9-14,17H2,1-2H3,(H,39,49)(H,41,52)(H,45,50)(H,55,56)(H3,36,38,42,43,53)/b44-18+/t23-,24+,25?/m1/s1
• InChIKey: KMMLTGXVLRRVLK-HOWZJNNDSA-N
• XLogP: -0.33
• TPSA: 318.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.85
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-[[(2R)-1-[2,5-dioxo-1-[3-oxo-3-[(2E)-2-(5-oxohexan-2-ylidene)hydrazinyl]propyl]pyrrolidin-3-yl]sulfanyl-3-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-1-[2,5-dioxo-1-[3-oxo-3-[(2E)-2-(5-oxohexan-2-ylidene)hydrazinyl]propyl]pyrrolidin-3-yl]sulfanyl-3-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 136614463) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-1-[2,5-dioxo-1-[3-oxo-3-[(2E)-2-(5-oxohexan-2-ylidene)hydrazinyl]propyl]pyrrolidin-3-yl]sulfanyl-3-oxopropan-2-yl]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-[[(2R)-1-[2,5-dioxo-1-[3-oxo-3-[(2E)-2-(5-oxohexan-2-ylidene)hydrazinyl]propyl]pyrrolidin-3-yl]sulfanyl-3-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-1-[2,5-dioxo-1-[3-oxo-3-[(2E)-2-(5-oxohexan-2-ylidene)hydrazinyl]propyl]pyrrolidin-3-yl]sulfanyl-3-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC(=O)CC/C(C)=N/NC(=O)CCN1C(=O)CC(SC[C@@H](C=O)NC(=O)CC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)C1=O.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-1-[2,5-dioxo-1-[3-oxo-3-[(2E)-2-(5-oxohexan-2-ylidene)hydrazinyl]propyl]pyrrolidin-3-yl]sulfanyl-3-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is KMMLTGXVLRRVLK-HOWZJNNDSA-N. The full InChI is InChI=1S/C35H41N11O10S/c1-18(3-4-19(2)48)44-45-27(50)11-12-46-28(51)13-25(33(46)54)57-17-23(16-47)39-26(49)10-9-24(34(55)56)41-31(52)20-5-7-21(8-6-20)37-14-22-15-38-30-29(40-22)32(53)43-35(36)42-30/h5-8,15-16,23-25,37H,3-4,9-14,17H2,1-2H3,(H,39,49)(H,41,52)(H,45,50)(H,55,56)(H3,36,38,42,43,53)/b44-18+/t23-,24+,25?/m1/s1.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-1-[2,5-dioxo-1-[3-oxo-3-[(2E)-2-(5-oxohexan-2-ylidene)hydrazinyl]propyl]pyrrolidin-3-yl]sulfanyl-3-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-1-[2,5-dioxo-1-[3-oxo-3-[(2E)-2-(5-oxohexan-2-ylidene)hydrazinyl]propyl]pyrrolidin-3-yl]sulfanyl-3-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 807.85 g/mol, XLogP of -0.33, 21 rotatable bonds, 7 hydrogen bond donors, and 16 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-[[(2R)-1-[2,5-dioxo-1-[3-oxo-3-[(2E)-2-(5-oxohexan-2-ylidene)hydrazinyl]propyl]pyrrolidin-3-yl]sulfanyl-3-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 136614463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).