(2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]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

C43H52N12O9S — CID 164741161

About (2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]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-(2,4-diaminopteridin-6-yl)ethyl]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 164741161) has the molecular formula C43H52N12O9S and a molecular weight of 913.03 g/mol. Its IUPAC name is (2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]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-(2,4-diaminopteridin-6-yl)ethyl]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: 164741161
• Molecular Formula: C43H52N12O9S
• Molecular Weight: 913.03 g/mol
• Exact Mass: 912.37
• IUPAC Name: (2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]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(CCc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)s1
• InChI: InChI=1S/C43H52N12O9S/c1-23(2)34(51-30(56)9-5-4-6-21-55-32(57)18-19-33(55)58)41(62)48-24(3)38(59)52-31-17-16-29(65-31)40(61)46-20-7-8-28(42(63)64)50-39(60)26-13-10-25(11-14-26)12-15-27-22-47-37-35(49-27)36(44)53-43(45)54-37/h10-11,13-14,16-19,22-24,28,34H,4-9,12,15,20-21H2,1-3H3,(H,46,61)(H,48,62)(H,50,60)(H,51,56)(H,52,59)(H,63,64)(H4,44,45,47,53,54)/t24-,28-,34-/m0/s1
• InChIKey: CGYMEBWYNIQFJZ-PHVQOAEOSA-N
• XLogP: 1.89
• TPSA: 323.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.03
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

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-(2,4-diaminopteridin-6-yl)ethyl]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-(2,4-diaminopteridin-6-yl)ethyl]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 164741161) is (2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]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-(2,4-diaminopteridin-6-yl)ethyl]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-(2,4-diaminopteridin-6-yl)ethyl]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(CCc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)s1.

What is the InChIKey of (2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]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 CGYMEBWYNIQFJZ-PHVQOAEOSA-N. The full InChI is InChI=1S/C43H52N12O9S/c1-23(2)34(51-30(56)9-5-4-6-21-55-32(57)18-19-33(55)58)41(62)48-24(3)38(59)52-31-17-16-29(65-31)40(61)46-20-7-8-28(42(63)64)50-39(60)26-13-10-25(11-14-26)12-15-27-22-47-37-35(49-27)36(44)53-43(45)54-37/h10-11,13-14,16-19,22-24,28,34H,4-9,12,15,20-21H2,1-3H3,(H,46,61)(H,48,62)(H,50,60)(H,51,56)(H,52,59)(H,63,64)(H4,44,45,47,53,54)/t24-,28-,34-/m0/s1.

What are the key properties of (2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]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-(2,4-diaminopteridin-6-yl)ethyl]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 913.03 g/mol, XLogP of 1.89, 23 rotatable bonds, 8 hydrogen bond donors, and 15 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-[[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 164741161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).