(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[[5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]thiophene-2-carbonyl]amino]pentanoic acid

C42H51N13O9S — CID 164741176

About (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[[5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]thiophene-2-carbonyl]amino]pentanoic acid

(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[[5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]thiophene-2-carbonyl]amino]pentanoic acid (PubChem CID 164741176) has the molecular formula C42H51N13O9S and a molecular weight of 914.02 g/mol. Its IUPAC name is (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[[5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]thiophene-2-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[[5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]thiophene-2-carbonyl]amino]pentanoic acid
• PubChem CID: 164741176
• Molecular Formula: C42H51N13O9S
• Molecular Weight: 914.02 g/mol
• Exact Mass: 913.37
• IUPAC Name: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[[5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]thiophene-2-carbonyl]amino]pentanoic acid
• SMILES: CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(C(=O)NCCC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)s1
• InChI: InChI=1S/C42H51N13O9S/c1-22(2)33(51-29(56)9-5-4-6-19-55-31(57)16-17-32(55)58)40(62)48-23(3)37(59)52-30-15-14-28(65-30)39(61)45-18-7-8-27(41(63)64)50-38(60)24-10-12-25(13-11-24)46-20-26-21-47-36-34(49-26)35(43)53-42(44)54-36/h10-17,21-23,27,33,46H,4-9,18-20H2,1-3H3,(H,45,61)(H,48,62)(H,50,60)(H,51,56)(H,52,59)(H,63,64)(H4,43,44,47,53,54)/t23-,27-,33-/m0/s1
• InChIKey: VUINAINVBRVUMS-RRHRMJPFSA-N
• XLogP: 1.72
• TPSA: 335.81 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.02
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[[5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]thiophene-2-carbonyl]amino]pentanoic acid?

The IUPAC name of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[[5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]thiophene-2-carbonyl]amino]pentanoic acid (CID 164741176) is (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[[5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]thiophene-2-carbonyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[[5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]thiophene-2-carbonyl]amino]pentanoic acid?

The canonical SMILES for (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[[5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]thiophene-2-carbonyl]amino]pentanoic acid is CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(C(=O)NCCC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)s1.

What is the InChIKey of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[[5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]thiophene-2-carbonyl]amino]pentanoic acid?

The InChIKey is VUINAINVBRVUMS-RRHRMJPFSA-N. The full InChI is InChI=1S/C42H51N13O9S/c1-22(2)33(51-29(56)9-5-4-6-19-55-31(57)16-17-32(55)58)40(62)48-23(3)37(59)52-30-15-14-28(65-30)39(61)45-18-7-8-27(41(63)64)50-38(60)24-10-12-25(13-11-24)46-20-26-21-47-36-34(49-26)35(43)53-42(44)54-36/h10-17,21-23,27,33,46H,4-9,18-20H2,1-3H3,(H,45,61)(H,48,62)(H,50,60)(H,51,56)(H,52,59)(H,63,64)(H4,43,44,47,53,54)/t23-,27-,33-/m0/s1.

What are the key properties of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[[5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]thiophene-2-carbonyl]amino]pentanoic acid?

(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[[5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]thiophene-2-carbonyl]amino]pentanoic acid has a molecular weight of 914.02 g/mol, XLogP of 1.72, 23 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[[5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]thiophene-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 164741176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).