(4S)-2-anilino-4-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]pentanedioic acid

C27H27N9O5 — CID 67612742

About (4S)-2-anilino-4-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]pentanedioic acid

(4S)-2-anilino-4-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]pentanedioic acid (PubChem CID 67612742) has the molecular formula C27H27N9O5 and a molecular weight of 557.57 g/mol. Its IUPAC name is (4S)-2-anilino-4-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (4S)-2-anilino-4-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]pentanedioic acid
• PubChem CID: 67612742
• Molecular Formula: C27H27N9O5
• Molecular Weight: 557.57 g/mol
• Exact Mass: 557.21
• IUPAC Name: (4S)-2-anilino-4-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]pentanedioic acid
• SMILES: Nc1nc(N)c2nc(CN3CCc4cc(C(=O)N[C@@H](CC(Nc5ccccc5)C(=O)O)C(=O)O)ccc43)cnc2n1
• InChI: InChI=1S/C27H27N9O5/c28-22-21-23(35-27(29)34-22)30-12-17(32-21)13-36-9-8-14-10-15(6-7-20(14)36)24(37)33-19(26(40)41)11-18(25(38)39)31-16-4-2-1-3-5-16/h1-7,10,12,18-19,31H,8-9,11,13H2,(H,33,37)(H,38,39)(H,40,41)(H4,28,29,30,34,35)/t18?,19-/m0/s1
• InChIKey: FFQGNIRMJPJGJS-GGYWPGCISA-N
• XLogP: 1.29
• TPSA: 222.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	557.57
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (4S)-2-anilino-4-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]pentanedioic acid?

The IUPAC name of (4S)-2-anilino-4-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]pentanedioic acid (CID 67612742) is (4S)-2-anilino-4-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]pentanedioic acid.

What is the SMILES notation for (4S)-2-anilino-4-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]pentanedioic acid?

The canonical SMILES for (4S)-2-anilino-4-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]pentanedioic acid is Nc1nc(N)c2nc(CN3CCc4cc(C(=O)N[C@@H](CC(Nc5ccccc5)C(=O)O)C(=O)O)ccc43)cnc2n1.

What is the InChIKey of (4S)-2-anilino-4-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]pentanedioic acid?

The InChIKey is FFQGNIRMJPJGJS-GGYWPGCISA-N. The full InChI is InChI=1S/C27H27N9O5/c28-22-21-23(35-27(29)34-22)30-12-17(32-21)13-36-9-8-14-10-15(6-7-20(14)36)24(37)33-19(26(40)41)11-18(25(38)39)31-16-4-2-1-3-5-16/h1-7,10,12,18-19,31H,8-9,11,13H2,(H,33,37)(H,38,39)(H,40,41)(H4,28,29,30,34,35)/t18?,19-/m0/s1.

What are the key properties of (4S)-2-anilino-4-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]pentanedioic acid?

(4S)-2-anilino-4-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]pentanedioic acid has a molecular weight of 557.57 g/mol, XLogP of 1.29, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-anilino-4-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 67612742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).