methyl 3-[3-[[5-cyclopropyl-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoate

C33H55N5O4S — CID 142383573

About methyl 3-[3-[[5-cyclopropyl-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoate

methyl 3-[3-[[5-cyclopropyl-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoate (PubChem CID 142383573) has the molecular formula C33H55N5O4S and a molecular weight of 617.90 g/mol. Its IUPAC name is methyl 3-[3-[[5-cyclopropyl-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoate.

Molecular Properties

• Compound Name: methyl 3-[3-[[5-cyclopropyl-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoate
• PubChem CID: 142383573
• Molecular Formula: C33H55N5O4S
• Molecular Weight: 617.90 g/mol
• Exact Mass: 617.40
• IUPAC Name: methyl 3-[3-[[5-cyclopropyl-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoate
• SMILES: COC(=O)CC(C)c1ccc(N(CC(C)C)C2CCC(OC)CC2)c(Nc2nc(C3CC3)nn2COCCS(C)(C)C)c1
• InChI: InChI=1S/C33H55N5O4S/c1-23(2)21-37(27-12-14-28(40-4)15-13-27)30-16-11-26(24(3)19-31(39)41-5)20-29(30)34-33-35-32(25-9-10-25)36-38(33)22-42-17-18-43(6,7)8/h11,16,20,23-25,27-28H,9-10,12-15,17-19,21-22H2,1-8H3,(H,34,35,36)
• InChIKey: XOATVUQZFQLDLE-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 90.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.90
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[5-cyclopropyl-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoate?

The IUPAC name of methyl 3-[3-[[5-cyclopropyl-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoate (CID 142383573) is methyl 3-[3-[[5-cyclopropyl-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoate.

What is the SMILES notation for methyl 3-[3-[[5-cyclopropyl-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoate?

The canonical SMILES for methyl 3-[3-[[5-cyclopropyl-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoate is COC(=O)CC(C)c1ccc(N(CC(C)C)C2CCC(OC)CC2)c(Nc2nc(C3CC3)nn2COCCS(C)(C)C)c1.

What is the InChIKey of methyl 3-[3-[[5-cyclopropyl-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoate?

The InChIKey is XOATVUQZFQLDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H55N5O4S/c1-23(2)21-37(27-12-14-28(40-4)15-13-27)30-16-11-26(24(3)19-31(39)41-5)20-29(30)34-33-35-32(25-9-10-25)36-38(33)22-42-17-18-43(6,7)8/h11,16,20,23-25,27-28H,9-10,12-15,17-19,21-22H2,1-8H3,(H,34,35,36).

What are the key properties of methyl 3-[3-[[5-cyclopropyl-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoate?

methyl 3-[3-[[5-cyclopropyl-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoate has a molecular weight of 617.90 g/mol, XLogP of 6.65, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[[5-cyclopropyl-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoate is sourced from PubChem (CID 142383573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).