N-[(1S)-3-[2-methyl-5-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-(3,4,5-trimethylthiophen-2-yl)propyl]cyclopentanecarboxamide

C31H51N5OS — CID 126595557

About N-[(1S)-3-[2-methyl-5-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-(3,4,5-trimethylthiophen-2-yl)propyl]cyclopentanecarboxamide

N-[(1S)-3-[2-methyl-5-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-(3,4,5-trimethylthiophen-2-yl)propyl]cyclopentanecarboxamide (PubChem CID 126595557) has the molecular formula C31H51N5OS and a molecular weight of 541.85 g/mol. Its IUPAC name is N-[(1S)-3-[2-methyl-5-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-(3,4,5-trimethylthiophen-2-yl)propyl]cyclopentanecarboxamide.

Molecular Properties

• Compound Name: N-[(1S)-3-[2-methyl-5-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-(3,4,5-trimethylthiophen-2-yl)propyl]cyclopentanecarboxamide
• PubChem CID: 126595557
• Molecular Formula: C31H51N5OS
• Molecular Weight: 541.85 g/mol
• Exact Mass: 541.38
• IUPAC Name: N-[(1S)-3-[2-methyl-5-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-(3,4,5-trimethylthiophen-2-yl)propyl]cyclopentanecarboxamide
• SMILES: CCC(CC1CCC(C)N1CC[C@H](NC(=O)C1CCCC1)c1sc(C)c(C)c1C)n1c(C)nnc1C(C)C
• InChI: InChI=1S/C31H51N5OS/c1-9-26(36-24(8)33-34-30(36)19(2)3)18-27-15-14-20(4)35(27)17-16-28(29-22(6)21(5)23(7)38-29)32-31(37)25-12-10-11-13-25/h19-20,25-28H,9-18H2,1-8H3,(H,32,37)/t20?,26?,27?,28-/m0/s1
• InChIKey: FNCLXCVQRWEVEG-HZEFZZSASA-N
• XLogP: 7.33
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.85
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[2-methyl-5-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-(3,4,5-trimethylthiophen-2-yl)propyl]cyclopentanecarboxamide?

The IUPAC name of N-[(1S)-3-[2-methyl-5-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-(3,4,5-trimethylthiophen-2-yl)propyl]cyclopentanecarboxamide (CID 126595557) is N-[(1S)-3-[2-methyl-5-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-(3,4,5-trimethylthiophen-2-yl)propyl]cyclopentanecarboxamide.

What is the SMILES notation for N-[(1S)-3-[2-methyl-5-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-(3,4,5-trimethylthiophen-2-yl)propyl]cyclopentanecarboxamide?

The canonical SMILES for N-[(1S)-3-[2-methyl-5-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-(3,4,5-trimethylthiophen-2-yl)propyl]cyclopentanecarboxamide is CCC(CC1CCC(C)N1CC[C@H](NC(=O)C1CCCC1)c1sc(C)c(C)c1C)n1c(C)nnc1C(C)C.

What is the InChIKey of N-[(1S)-3-[2-methyl-5-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-(3,4,5-trimethylthiophen-2-yl)propyl]cyclopentanecarboxamide?

The InChIKey is FNCLXCVQRWEVEG-HZEFZZSASA-N. The full InChI is InChI=1S/C31H51N5OS/c1-9-26(36-24(8)33-34-30(36)19(2)3)18-27-15-14-20(4)35(27)17-16-28(29-22(6)21(5)23(7)38-29)32-31(37)25-12-10-11-13-25/h19-20,25-28H,9-18H2,1-8H3,(H,32,37)/t20?,26?,27?,28-/m0/s1.

What are the key properties of N-[(1S)-3-[2-methyl-5-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-(3,4,5-trimethylthiophen-2-yl)propyl]cyclopentanecarboxamide?

N-[(1S)-3-[2-methyl-5-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-(3,4,5-trimethylthiophen-2-yl)propyl]cyclopentanecarboxamide has a molecular weight of 541.85 g/mol, XLogP of 7.33, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[2-methyl-5-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)butyl]pyrrolidin-1-yl]-1-(3,4,5-trimethylthiophen-2-yl)propyl]cyclopentanecarboxamide is sourced from PubChem (CID 126595557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).