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

C35H45ClFN5O4 — CID 138742851

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

tert-butyl N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-cyanophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 138742851) has the molecular formula C35H45ClFN5O4 and a molecular weight of 654.23 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-cyanophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-cyanophenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 138742851
• Molecular Formula: C35H45ClFN5O4
• Molecular Weight: 654.23 g/mol
• Exact Mass: 653.31
• IUPAC Name: tert-butyl N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-cyanophenyl)-1-oxopropan-2-yl]carbamate
• SMILES: C[C@H]1CN(C(=O)[C@H](Cc2ccccc2C#N)NC(=O)OC(C)(C)C)CCN1C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(Cl)cc1F
• InChI: InChI=1S/C35H45ClFN5O4/c1-22-19-40(32(44)30(39-33(45)46-35(5,6)7)16-23-10-8-9-11-24(23)18-38)14-15-42(22)31(43)28-21-41(34(2,3)4)20-27(28)26-13-12-25(36)17-29(26)37/h8-13,17,22,27-28,30H,14-16,19-21H2,1-7H3,(H,39,45)/t22-,27-,28+,30-/m0/s1
• InChIKey: SZGNIQSXWUYLQZ-OYRYQELPSA-N
• XLogP: 5.36
• TPSA: 105.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.23
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-cyanophenyl)-1-oxopropan-2-yl]carbamate (CID 138742851) is tert-butyl N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-cyanophenyl)-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-cyanophenyl)-1-oxopropan-2-yl]carbamate is C[C@H]1CN(C(=O)[C@H](Cc2ccccc2C#N)NC(=O)OC(C)(C)C)CCN1C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(Cl)cc1F.

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

The InChIKey is SZGNIQSXWUYLQZ-OYRYQELPSA-N. The full InChI is InChI=1S/C35H45ClFN5O4/c1-22-19-40(32(44)30(39-33(45)46-35(5,6)7)16-23-10-8-9-11-24(23)18-38)14-15-42(22)31(43)28-21-41(34(2,3)4)20-27(28)26-13-12-25(36)17-29(26)37/h8-13,17,22,27-28,30H,14-16,19-21H2,1-7H3,(H,39,45)/t22-,27-,28+,30-/m0/s1.

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

tert-butyl N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-cyanophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 654.23 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-cyanophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 138742851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).