2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoic acid

C37H39N11O9 — CID 164741021

About 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoic acid

2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoic acid (PubChem CID 164741021) has the molecular formula C37H39N11O9 and a molecular weight of 781.79 g/mol. Its IUPAC name is 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoic acid
• PubChem CID: 164741021
• Molecular Formula: C37H39N11O9
• Molecular Weight: 781.79 g/mol
• Exact Mass: 781.29
• IUPAC Name: 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoic acid
• SMILES: Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCCNC(=O)c4cc(NC(=O)CCCCCN5C(=O)C=CC5=O)ccc4C(=O)O)C(=O)O)cc3)cnc2n1
• InChI: InChI=1S/C37H39N11O9/c38-31-30-32(47-37(39)46-31)42-19-23(44-30)18-41-21-9-7-20(8-10-21)33(52)45-26(36(56)57)5-4-15-40-34(53)25-17-22(11-12-24(25)35(54)55)43-27(49)6-2-1-3-16-48-28(50)13-14-29(48)51/h7-14,17,19,26,41H,1-6,15-16,18H2,(H,40,53)(H,43,49)(H,45,52)(H,54,55)(H,56,57)(H4,38,39,42,46,47)/t26-/m0/s1
• InChIKey: SJQOVPMWOXEWNZ-SANMLTNESA-N
• XLogP: 1.71
• TPSA: 314.91 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.79
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoic acid?

The IUPAC name of 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoic acid (CID 164741021) is 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoic acid.

What is the SMILES notation for 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoic acid?

The canonical SMILES for 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoic acid is Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCCNC(=O)c4cc(NC(=O)CCCCCN5C(=O)C=CC5=O)ccc4C(=O)O)C(=O)O)cc3)cnc2n1.

What is the InChIKey of 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoic acid?

The InChIKey is SJQOVPMWOXEWNZ-SANMLTNESA-N. The full InChI is InChI=1S/C37H39N11O9/c38-31-30-32(47-37(39)46-31)42-19-23(44-30)18-41-21-9-7-20(8-10-21)33(52)45-26(36(56)57)5-4-15-40-34(53)25-17-22(11-12-24(25)35(54)55)43-27(49)6-2-1-3-16-48-28(50)13-14-29(48)51/h7-14,17,19,26,41H,1-6,15-16,18H2,(H,40,53)(H,43,49)(H,45,52)(H,54,55)(H,56,57)(H4,38,39,42,46,47)/t26-/m0/s1.

What are the key properties of 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoic acid?

2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoic acid has a molecular weight of 781.79 g/mol, XLogP of 1.71, 19 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoic acid is sourced from PubChem (CID 164741021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).