tert-butyl N-[2-[4-[5-[[2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate

C36H44N6O3 — CID 140840547

About tert-butyl N-[2-[4-[5-[[2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate

tert-butyl N-[2-[4-[5-[[2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate (PubChem CID 140840547) has the molecular formula C36H44N6O3 and a molecular weight of 608.79 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[5-[[2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[5-[[2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate
• PubChem CID: 140840547
• Molecular Formula: C36H44N6O3
• Molecular Weight: 608.79 g/mol
• Exact Mass: 608.35
• IUPAC Name: tert-butyl N-[2-[4-[5-[[2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate
• SMILES: Cc1nncn1C1CCC(CC(=O)Nc2cnc(-c3ccc(C(C)(C)NC(=O)OC(C)(C)C)cc3)c(-c3ccccc3)c2)CC1
• InChI: InChI=1S/C36H44N6O3/c1-24-41-38-23-42(24)30-18-12-25(13-19-30)20-32(43)39-29-21-31(26-10-8-7-9-11-26)33(37-22-29)27-14-16-28(17-15-27)36(5,6)40-34(44)45-35(2,3)4/h7-11,14-17,21-23,25,30H,12-13,18-20H2,1-6H3,(H,39,43)(H,40,44)
• InChIKey: DDDAXTOQHUDMPX-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 111.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.79
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[5-[[2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-[5-[[2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate (CID 140840547) is tert-butyl N-[2-[4-[5-[[2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[5-[[2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-[5-[[2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate is Cc1nncn1C1CCC(CC(=O)Nc2cnc(-c3ccc(C(C)(C)NC(=O)OC(C)(C)C)cc3)c(-c3ccccc3)c2)CC1.

What is the InChIKey of tert-butyl N-[2-[4-[5-[[2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate?

The InChIKey is DDDAXTOQHUDMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O3/c1-24-41-38-23-42(24)30-18-12-25(13-19-30)20-32(43)39-29-21-31(26-10-8-7-9-11-26)33(37-22-29)27-14-16-28(17-15-27)36(5,6)40-34(44)45-35(2,3)4/h7-11,14-17,21-23,25,30H,12-13,18-20H2,1-6H3,(H,39,43)(H,40,44).

What are the key properties of tert-butyl N-[2-[4-[5-[[2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate?

tert-butyl N-[2-[4-[5-[[2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate has a molecular weight of 608.79 g/mol, XLogP of 7.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[5-[[2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 140840547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).