tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate

C31H37ClFN5O4 — CID 118054553

About tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate

tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate (PubChem CID 118054553) has the molecular formula C31H37ClFN5O4 and a molecular weight of 598.12 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate
• PubChem CID: 118054553
• Molecular Formula: C31H37ClFN5O4
• Molecular Weight: 598.12 g/mol
• Exact Mass: 597.25
• IUPAC Name: tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate
• SMILES: COC1CCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CNC(=O)OC(C)(C)C)c4cccc(Cl)c4)c(F)c3)n2)CC1
• InChI: InChI=1S/C31H37ClFN5O4/c1-31(2,3)42-30(40)36-17-26(19-6-5-7-21(32)14-19)38-29(39)23-13-10-20(15-24(23)33)27-28(34)35-16-25(37-27)18-8-11-22(41-4)12-9-18/h5-7,10,13-16,18,22,26H,8-9,11-12,17H2,1-4H3,(H2,34,35)(H,36,40)(H,38,39)/t18?,22?,26-/m1/s1
• InChIKey: YYZKBMTUGNWGMR-WHJRKYDLSA-N
• XLogP: 6.19
• TPSA: 128.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.12
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate (CID 118054553) is tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate is COC1CCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CNC(=O)OC(C)(C)C)c4cccc(Cl)c4)c(F)c3)n2)CC1.

What is the InChIKey of tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate?

The InChIKey is YYZKBMTUGNWGMR-WHJRKYDLSA-N. The full InChI is InChI=1S/C31H37ClFN5O4/c1-31(2,3)42-30(40)36-17-26(19-6-5-7-21(32)14-19)38-29(39)23-13-10-20(15-24(23)33)27-28(34)35-16-25(37-27)18-8-11-22(41-4)12-9-18/h5-7,10,13-16,18,22,26H,8-9,11-12,17H2,1-4H3,(H2,34,35)(H,36,40)(H,38,39)/t18?,22?,26-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate?

tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate has a molecular weight of 598.12 g/mol, XLogP of 6.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate is sourced from PubChem (CID 118054553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).