tert-butyl N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate

C34H45ClF2N4O4 — CID 138742363

About tert-butyl N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 138742363) has the molecular formula C34H45ClF2N4O4 and a molecular weight of 647.21 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 138742363
• Molecular Formula: C34H45ClF2N4O4
• Molecular Weight: 647.21 g/mol
• Exact Mass: 646.31
• IUPAC Name: tert-butyl N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate
• SMILES: C[C@H]1CN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)OC(C)(C)C)CCN1C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F
• InChI: InChI=1S/C34H45ClF2N4O4/c1-21-18-39(31(43)29(38-32(44)45-34(5,6)7)16-22-8-10-23(35)11-9-22)14-15-41(21)30(42)27-20-40(33(2,3)4)19-26(27)25-13-12-24(36)17-28(25)37/h8-13,17,21,26-27,29H,14-16,18-20H2,1-7H3,(H,38,44)/t21-,26-,27+,29-/m0/s1
• InChIKey: VVJFOEHRPGGVPK-ZKUUNIAOSA-N
• XLogP: 5.63
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.21
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate (CID 138742363) is tert-butyl N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate is C[C@H]1CN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)OC(C)(C)C)CCN1C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F.

What is the InChIKey of tert-butyl N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is VVJFOEHRPGGVPK-ZKUUNIAOSA-N. The full InChI is InChI=1S/C34H45ClF2N4O4/c1-21-18-39(31(43)29(38-32(44)45-34(5,6)7)16-22-8-10-23(35)11-9-22)14-15-41(21)30(42)27-20-40(33(2,3)4)19-26(27)25-13-12-24(36)17-28(25)37/h8-13,17,21,26-27,29H,14-16,18-20H2,1-7H3,(H,38,44)/t21-,26-,27+,29-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 647.21 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 138742363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).