(2S,3S)-2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(cyclopentylamino)-1,3,5-triazin-2-yl]amino]-3-methylpentanoic acid

C27H41N7O5 — CID 23929007

About (2S,3S)-2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(cyclopentylamino)-1,3,5-triazin-2-yl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(cyclopentylamino)-1,3,5-triazin-2-yl]amino]-3-methylpentanoic acid (PubChem CID 23929007) has the molecular formula C27H41N7O5 and a molecular weight of 543.67 g/mol. Its IUPAC name is (2S,3S)-2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(cyclopentylamino)-1,3,5-triazin-2-yl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(cyclopentylamino)-1,3,5-triazin-2-yl]amino]-3-methylpentanoic acid
• PubChem CID: 23929007
• Molecular Formula: C27H41N7O5
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.32
• IUPAC Name: (2S,3S)-2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(cyclopentylamino)-1,3,5-triazin-2-yl]amino]-3-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](Nc1nc(NCCOCCOCCNC(=O)c2ccccc2)nc(NC2CCCC2)n1)C(=O)O
• InChI: InChI=1S/C27H41N7O5/c1-3-19(2)22(24(36)37)31-27-33-25(32-26(34-27)30-21-11-7-8-12-21)29-14-16-39-18-17-38-15-13-28-23(35)20-9-5-4-6-10-20/h4-6,9-10,19,21-22H,3,7-8,11-18H2,1-2H3,(H,28,35)(H,36,37)(H3,29,30,31,32,33,34)/t19-,22-/m0/s1
• InChIKey: NJVRGWZGQCUQAL-UGKGYDQZSA-N
• XLogP: 3.01
• TPSA: 159.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(cyclopentylamino)-1,3,5-triazin-2-yl]amino]-3-methylpentanoic acid?

The IUPAC name of (2S,3S)-2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(cyclopentylamino)-1,3,5-triazin-2-yl]amino]-3-methylpentanoic acid (CID 23929007) is (2S,3S)-2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(cyclopentylamino)-1,3,5-triazin-2-yl]amino]-3-methylpentanoic acid.

What is the SMILES notation for (2S,3S)-2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(cyclopentylamino)-1,3,5-triazin-2-yl]amino]-3-methylpentanoic acid?

The canonical SMILES for (2S,3S)-2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(cyclopentylamino)-1,3,5-triazin-2-yl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](Nc1nc(NCCOCCOCCNC(=O)c2ccccc2)nc(NC2CCCC2)n1)C(=O)O.

What is the InChIKey of (2S,3S)-2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(cyclopentylamino)-1,3,5-triazin-2-yl]amino]-3-methylpentanoic acid?

The InChIKey is NJVRGWZGQCUQAL-UGKGYDQZSA-N. The full InChI is InChI=1S/C27H41N7O5/c1-3-19(2)22(24(36)37)31-27-33-25(32-26(34-27)30-21-11-7-8-12-21)29-14-16-39-18-17-38-15-13-28-23(35)20-9-5-4-6-10-20/h4-6,9-10,19,21-22H,3,7-8,11-18H2,1-2H3,(H,28,35)(H,36,37)(H3,29,30,31,32,33,34)/t19-,22-/m0/s1.

What are the key properties of (2S,3S)-2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(cyclopentylamino)-1,3,5-triazin-2-yl]amino]-3-methylpentanoic acid?

(2S,3S)-2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(cyclopentylamino)-1,3,5-triazin-2-yl]amino]-3-methylpentanoic acid has a molecular weight of 543.67 g/mol, XLogP of 3.01, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(cyclopentylamino)-1,3,5-triazin-2-yl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 23929007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).