(2S)-N-[(3S,5S)-1-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4-methylcyclohexyl)oxolane-2-carboxamide

C37H55F2N5O4 — CID 46236024

About (2S)-N-[(3S,5S)-1-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4-methylcyclohexyl)oxolane-2-carboxamide

(2S)-N-[(3S,5S)-1-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4-methylcyclohexyl)oxolane-2-carboxamide (PubChem CID 46236024) has the molecular formula C37H55F2N5O4 and a molecular weight of 671.87 g/mol. Its IUPAC name is (2S)-N-[(3S,5S)-1-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4-methylcyclohexyl)oxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S,5S)-1-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4-methylcyclohexyl)oxolane-2-carboxamide
• PubChem CID: 46236024
• Molecular Formula: C37H55F2N5O4
• Molecular Weight: 671.87 g/mol
• Exact Mass: 671.42
• IUPAC Name: (2S)-N-[(3S,5S)-1-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4-methylcyclohexyl)oxolane-2-carboxamide
• SMILES: CC1CCC(N(C(=O)[C@@H]2CCCO2)[C@H]2C[C@@H](C(=O)N3CCN(C)CC3)N(C(=O)[C@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)C2)CC1
• InChI: InChI=1S/C37H55F2N5O4/c1-24-8-11-26(12-9-24)44(36(47)33-7-6-18-48-33)27-20-32(35(46)41-16-14-40(5)15-17-41)43(21-27)34(45)30-23-42(37(2,3)4)22-29(30)28-13-10-25(38)19-31(28)39/h10,13,19,24,26-27,29-30,32-33H,6-9,11-12,14-18,20-23H2,1-5H3/t24?,26?,27-,29-,30-,32-,33-/m0/s1
• InChIKey: QXSAUWNUJFWZNV-KFGLAHGASA-N
• XLogP: 4.11
• TPSA: 76.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.87
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,5S)-1-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4-methylcyclohexyl)oxolane-2-carboxamide?

The IUPAC name of (2S)-N-[(3S,5S)-1-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4-methylcyclohexyl)oxolane-2-carboxamide (CID 46236024) is (2S)-N-[(3S,5S)-1-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4-methylcyclohexyl)oxolane-2-carboxamide.

What is the SMILES notation for (2S)-N-[(3S,5S)-1-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4-methylcyclohexyl)oxolane-2-carboxamide?

The canonical SMILES for (2S)-N-[(3S,5S)-1-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4-methylcyclohexyl)oxolane-2-carboxamide is CC1CCC(N(C(=O)[C@@H]2CCCO2)[C@H]2C[C@@H](C(=O)N3CCN(C)CC3)N(C(=O)[C@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)C2)CC1.

What is the InChIKey of (2S)-N-[(3S,5S)-1-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4-methylcyclohexyl)oxolane-2-carboxamide?

The InChIKey is QXSAUWNUJFWZNV-KFGLAHGASA-N. The full InChI is InChI=1S/C37H55F2N5O4/c1-24-8-11-26(12-9-24)44(36(47)33-7-6-18-48-33)27-20-32(35(46)41-16-14-40(5)15-17-41)43(21-27)34(45)30-23-42(37(2,3)4)22-29(30)28-13-10-25(38)19-31(28)39/h10,13,19,24,26-27,29-30,32-33H,6-9,11-12,14-18,20-23H2,1-5H3/t24?,26?,27-,29-,30-,32-,33-/m0/s1.

What are the key properties of (2S)-N-[(3S,5S)-1-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4-methylcyclohexyl)oxolane-2-carboxamide?

(2S)-N-[(3S,5S)-1-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4-methylcyclohexyl)oxolane-2-carboxamide has a molecular weight of 671.87 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S,5S)-1-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4-methylcyclohexyl)oxolane-2-carboxamide is sourced from PubChem (CID 46236024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).