tert-butyl N-[3-cyclopropyl-5-[[2-[(2S,5R)-2-(3,4-difluorophenyl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate

C31H37F2N5O5 — CID 169115172

About tert-butyl N-[3-cyclopropyl-5-[[2-[(2S,5R)-2-(3,4-difluorophenyl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate

tert-butyl N-[3-cyclopropyl-5-[[2-[(2S,5R)-2-(3,4-difluorophenyl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate (PubChem CID 169115172) has the molecular formula C31H37F2N5O5 and a molecular weight of 597.66 g/mol. Its IUPAC name is tert-butyl N-[3-cyclopropyl-5-[[2-[(2S,5R)-2-(3,4-difluorophenyl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-cyclopropyl-5-[[2-[(2S,5R)-2-(3,4-difluorophenyl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate
• PubChem CID: 169115172
• Molecular Formula: C31H37F2N5O5
• Molecular Weight: 597.66 g/mol
• Exact Mass: 597.28
• IUPAC Name: tert-butyl N-[3-cyclopropyl-5-[[2-[(2S,5R)-2-(3,4-difluorophenyl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate
• SMILES: C[C@@H]1CN(C(=O)C(=O)Nc2cnc(NC(=O)OC(C)(C)C)c(C3CC3)c2)[C@@H](c2ccc(F)c(F)c2)CN1C(=O)C1(C)CC1
• InChI: InChI=1S/C31H37F2N5O5/c1-17-15-38(24(19-8-9-22(32)23(33)12-19)16-37(17)28(41)31(5)10-11-31)27(40)26(39)35-20-13-21(18-6-7-18)25(34-14-20)36-29(42)43-30(2,3)4/h8-9,12-14,17-18,24H,6-7,10-11,15-16H2,1-5H3,(H,35,39)(H,34,36,42)/t17-,24-/m1/s1
• InChIKey: NYCKTAACPRQCQU-MZNJEOGPSA-N
• XLogP: 5.12
• TPSA: 120.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.66
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-cyclopropyl-5-[[2-[(2S,5R)-2-(3,4-difluorophenyl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[3-cyclopropyl-5-[[2-[(2S,5R)-2-(3,4-difluorophenyl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate (CID 169115172) is tert-butyl N-[3-cyclopropyl-5-[[2-[(2S,5R)-2-(3,4-difluorophenyl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-cyclopropyl-5-[[2-[(2S,5R)-2-(3,4-difluorophenyl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[3-cyclopropyl-5-[[2-[(2S,5R)-2-(3,4-difluorophenyl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate is C[C@@H]1CN(C(=O)C(=O)Nc2cnc(NC(=O)OC(C)(C)C)c(C3CC3)c2)[C@@H](c2ccc(F)c(F)c2)CN1C(=O)C1(C)CC1.

What is the InChIKey of tert-butyl N-[3-cyclopropyl-5-[[2-[(2S,5R)-2-(3,4-difluorophenyl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate?

The InChIKey is NYCKTAACPRQCQU-MZNJEOGPSA-N. The full InChI is InChI=1S/C31H37F2N5O5/c1-17-15-38(24(19-8-9-22(32)23(33)12-19)16-37(17)28(41)31(5)10-11-31)27(40)26(39)35-20-13-21(18-6-7-18)25(34-14-20)36-29(42)43-30(2,3)4/h8-9,12-14,17-18,24H,6-7,10-11,15-16H2,1-5H3,(H,35,39)(H,34,36,42)/t17-,24-/m1/s1.

What are the key properties of tert-butyl N-[3-cyclopropyl-5-[[2-[(2S,5R)-2-(3,4-difluorophenyl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate?

tert-butyl N-[3-cyclopropyl-5-[[2-[(2S,5R)-2-(3,4-difluorophenyl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate has a molecular weight of 597.66 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-cyclopropyl-5-[[2-[(2S,5R)-2-(3,4-difluorophenyl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate is sourced from PubChem (CID 169115172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).