tert-butyl N-[[4-[(2S)-2-formamido-3-[[1-(4-methoxyphenyl)-2-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate;1-(1,1-difluoroethyl)-2-(trifluoromethyl)benzene;1,1,1-trifluoroethane

C41H50F8N4O7 — CID 145361370

About tert-butyl N-[[4-[(2S)-2-formamido-3-[[1-(4-methoxyphenyl)-2-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate;1-(1,1-difluoroethyl)-2-(trifluoromethyl)benzene;1,1,1-trifluoroethane

tert-butyl N-[[4-[(2S)-2-formamido-3-[[1-(4-methoxyphenyl)-2-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate;1-(1,1-difluoroethyl)-2-(trifluoromethyl)benzene;1,1,1-trifluoroethane (PubChem CID 145361370) has the molecular formula C41H50F8N4O7 and a molecular weight of 862.86 g/mol. Its IUPAC name is tert-butyl N-[[4-[(2S)-2-formamido-3-[[1-(4-methoxyphenyl)-2-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate;1-(1,1-difluoroethyl)-2-(trifluoromethyl)benzene;1,1,1-trifluoroethane.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[(2S)-2-formamido-3-[[1-(4-methoxyphenyl)-2-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate;1-(1,1-difluoroethyl)-2-(trifluoromethyl)benzene;1,1,1-trifluoroethane
• PubChem CID: 145361370
• Molecular Formula: C41H50F8N4O7
• Molecular Weight: 862.86 g/mol
• Exact Mass: 862.36
• IUPAC Name: tert-butyl N-[[4-[(2S)-2-formamido-3-[[1-(4-methoxyphenyl)-2-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate;1-(1,1-difluoroethyl)-2-(trifluoromethyl)benzene;1,1,1-trifluoroethane
• SMILES: CC(F)(F)F.CC(F)(F)c1ccccc1C(F)(F)F.COc1ccc(C(NC(=O)[C@H](Cc2ccc(CNC(=O)OC(C)(C)C)cc2)NC=O)C(=O)N[C@H](C=O)C(C)C)cc1
• InChI: InChI=1S/C30H40N4O7.C9H7F5.C2H3F3/c1-19(2)25(17-35)33-28(38)26(22-11-13-23(40-6)14-12-22)34-27(37)24(32-18-36)15-20-7-9-21(10-8-20)16-31-29(39)41-30(3,4)5;1-8(10,11)6-4-2-3-5-7(6)9(12,13)14;1-2(3,4)5/h7-14,17-19,24-26H,15-16H2,1-6H3,(H,31,39)(H,32,36)(H,33,38)(H,34,37);2-5H,1H3;1H3/t24-,25+,26?;;/m0../s1
• InChIKey: MJWVHQALCHDYCN-OHWNGCCISA-N
• XLogP: 7.96
• TPSA: 151.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.86
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(2S)-2-formamido-3-[[1-(4-methoxyphenyl)-2-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate;1-(1,1-difluoroethyl)-2-(trifluoromethyl)benzene;1,1,1-trifluoroethane?

The IUPAC name of tert-butyl N-[[4-[(2S)-2-formamido-3-[[1-(4-methoxyphenyl)-2-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate;1-(1,1-difluoroethyl)-2-(trifluoromethyl)benzene;1,1,1-trifluoroethane (CID 145361370) is tert-butyl N-[[4-[(2S)-2-formamido-3-[[1-(4-methoxyphenyl)-2-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate;1-(1,1-difluoroethyl)-2-(trifluoromethyl)benzene;1,1,1-trifluoroethane.

What is the SMILES notation for tert-butyl N-[[4-[(2S)-2-formamido-3-[[1-(4-methoxyphenyl)-2-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate;1-(1,1-difluoroethyl)-2-(trifluoromethyl)benzene;1,1,1-trifluoroethane?

The canonical SMILES for tert-butyl N-[[4-[(2S)-2-formamido-3-[[1-(4-methoxyphenyl)-2-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate;1-(1,1-difluoroethyl)-2-(trifluoromethyl)benzene;1,1,1-trifluoroethane is CC(F)(F)F.CC(F)(F)c1ccccc1C(F)(F)F.COc1ccc(C(NC(=O)[C@H](Cc2ccc(CNC(=O)OC(C)(C)C)cc2)NC=O)C(=O)N[C@H](C=O)C(C)C)cc1.

What is the InChIKey of tert-butyl N-[[4-[(2S)-2-formamido-3-[[1-(4-methoxyphenyl)-2-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate;1-(1,1-difluoroethyl)-2-(trifluoromethyl)benzene;1,1,1-trifluoroethane?

The InChIKey is MJWVHQALCHDYCN-OHWNGCCISA-N. The full InChI is InChI=1S/C30H40N4O7.C9H7F5.C2H3F3/c1-19(2)25(17-35)33-28(38)26(22-11-13-23(40-6)14-12-22)34-27(37)24(32-18-36)15-20-7-9-21(10-8-20)16-31-29(39)41-30(3,4)5;1-8(10,11)6-4-2-3-5-7(6)9(12,13)14;1-2(3,4)5/h7-14,17-19,24-26H,15-16H2,1-6H3,(H,31,39)(H,32,36)(H,33,38)(H,34,37);2-5H,1H3;1H3/t24-,25+,26?;;/m0../s1.

What are the key properties of tert-butyl N-[[4-[(2S)-2-formamido-3-[[1-(4-methoxyphenyl)-2-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate;1-(1,1-difluoroethyl)-2-(trifluoromethyl)benzene;1,1,1-trifluoroethane?

tert-butyl N-[[4-[(2S)-2-formamido-3-[[1-(4-methoxyphenyl)-2-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate;1-(1,1-difluoroethyl)-2-(trifluoromethyl)benzene;1,1,1-trifluoroethane has a molecular weight of 862.86 g/mol, XLogP of 7.96, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[(2S)-2-formamido-3-[[1-(4-methoxyphenyl)-2-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate;1-(1,1-difluoroethyl)-2-(trifluoromethyl)benzene;1,1,1-trifluoroethane is sourced from PubChem (CID 145361370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).