(2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-[[4-[[(2S)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]amino]pentanoic acid

C45H56N12O9 — CID 166938064

About (2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-[[4-[[(2S)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]amino]pentanoic acid

(2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-[[4-[[(2S)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]amino]pentanoic acid (PubChem CID 166938064) has the molecular formula C45H56N12O9 and a molecular weight of 909.02 g/mol. Its IUPAC name is (2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-[[4-[[(2S)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-[[4-[[(2S)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]amino]pentanoic acid
• PubChem CID: 166938064
• Molecular Formula: C45H56N12O9
• Molecular Weight: 909.02 g/mol
• Exact Mass: 908.43
• IUPAC Name: (2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-[[4-[[(2S)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]amino]pentanoic acid
• SMILES: CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1O)C(=O)N[C@@H](C)C(=O)Nc1ccc(C(=O)NCCC[C@H](NC(=O)c2ccc(CCc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)cc1
• InChI: InChI=1S/C45H56N12O9/c1-25(2)36(54-33(58)9-5-4-6-23-57-34(59)20-21-35(57)60)43(64)50-26(3)40(61)52-30-18-15-28(16-19-30)41(62)48-22-7-8-32(44(65)66)53-42(63)29-13-10-27(11-14-29)12-17-31-24-49-39-37(51-31)38(46)55-45(47)56-39/h10-11,13-16,18-21,24-26,32,34,36,59H,4-9,12,17,22-23H2,1-3H3,(H,48,62)(H,50,64)(H,52,61)(H,53,63)(H,54,58)(H,65,66)(H4,46,47,49,55,56)/t26-,32-,34?,36-/m0/s1
• InChIKey: OGAYDTOTKMYWHJ-ZYWXFIGZSA-N
• XLogP: 1.62
• TPSA: 326.94 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.02
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-[[4-[[(2S)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]amino]pentanoic acid?

The IUPAC name of (2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-[[4-[[(2S)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]amino]pentanoic acid (CID 166938064) is (2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-[[4-[[(2S)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-[[4-[[(2S)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]amino]pentanoic acid?

The canonical SMILES for (2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-[[4-[[(2S)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]amino]pentanoic acid is CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1O)C(=O)N[C@@H](C)C(=O)Nc1ccc(C(=O)NCCC[C@H](NC(=O)c2ccc(CCc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-[[4-[[(2S)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]amino]pentanoic acid?

The InChIKey is OGAYDTOTKMYWHJ-ZYWXFIGZSA-N. The full InChI is InChI=1S/C45H56N12O9/c1-25(2)36(54-33(58)9-5-4-6-23-57-34(59)20-21-35(57)60)43(64)50-26(3)40(61)52-30-18-15-28(16-19-30)41(62)48-22-7-8-32(44(65)66)53-42(63)29-13-10-27(11-14-29)12-17-31-24-49-39-37(51-31)38(46)55-45(47)56-39/h10-11,13-16,18-21,24-26,32,34,36,59H,4-9,12,17,22-23H2,1-3H3,(H,48,62)(H,50,64)(H,52,61)(H,53,63)(H,54,58)(H,65,66)(H4,46,47,49,55,56)/t26-,32-,34?,36-/m0/s1.

What are the key properties of (2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-[[4-[[(2S)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]amino]pentanoic acid?

(2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-[[4-[[(2S)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]amino]pentanoic acid has a molecular weight of 909.02 g/mol, XLogP of 1.62, 23 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-[[4-[[(2S)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]amino]pentanoic acid is sourced from PubChem (CID 166938064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).