2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]-5-methylbenzoic acid;ethane

C30H35N9O6 — CID 164952613

About 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]-5-methylbenzoic acid;ethane

2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]-5-methylbenzoic acid;ethane (PubChem CID 164952613) has the molecular formula C30H35N9O6 and a molecular weight of 617.67 g/mol. Its IUPAC name is 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]-5-methylbenzoic acid;ethane.

Molecular Properties

• Compound Name: 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]-5-methylbenzoic acid;ethane
• PubChem CID: 164952613
• Molecular Formula: C30H35N9O6
• Molecular Weight: 617.67 g/mol
• Exact Mass: 617.27
• IUPAC Name: 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]-5-methylbenzoic acid;ethane
• SMILES: CC.Cc1ccc(C(=O)NCCC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)c(C(=O)O)c1
• InChI: InChI=1S/C28H29N9O6.C2H6/c1-14-4-9-18(19(11-14)26(40)41)25(39)31-10-2-3-20(27(42)43)35-24(38)15-5-7-16(8-6-15)32-12-17-13-33-23-21(34-17)22(29)36-28(30)37-23;1-2/h4-9,11,13,20,32H,2-3,10,12H2,1H3,(H,31,39)(H,35,38)(H,40,41)(H,42,43)(H4,29,30,33,36,37);1-2H3/t20-;/m0./s1
• InChIKey: ASZCXJYATKVVMI-BDQAORGHSA-N
• XLogP: 2.62
• TPSA: 248.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	617.67
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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]-5-methylbenzoic acid;ethane?

The IUPAC name of 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]-5-methylbenzoic acid;ethane (CID 164952613) is 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]-5-methylbenzoic acid;ethane.

What is the SMILES notation for 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]-5-methylbenzoic acid;ethane?

The canonical SMILES for 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]-5-methylbenzoic acid;ethane is CC.Cc1ccc(C(=O)NCCC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)c(C(=O)O)c1.

What is the InChIKey of 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]-5-methylbenzoic acid;ethane?

The InChIKey is ASZCXJYATKVVMI-BDQAORGHSA-N. The full InChI is InChI=1S/C28H29N9O6.C2H6/c1-14-4-9-18(19(11-14)26(40)41)25(39)31-10-2-3-20(27(42)43)35-24(38)15-5-7-16(8-6-15)32-12-17-13-33-23-21(34-17)22(29)36-28(30)37-23;1-2/h4-9,11,13,20,32H,2-3,10,12H2,1H3,(H,31,39)(H,35,38)(H,40,41)(H,42,43)(H4,29,30,33,36,37);1-2H3/t20-;/m0./s1.

What are the key properties of 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]-5-methylbenzoic acid;ethane?

2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]-5-methylbenzoic acid;ethane has a molecular weight of 617.67 g/mol, XLogP of 2.62, 12 rotatable bonds, 7 hydrogen bond donors, and 11 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]-5-methylbenzoic acid;ethane is sourced from PubChem (CID 164952613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).