tert-butyl N-[(3S)-1-[4-[(1R)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]ethyl]benzoyl]pyrrolidin-3-yl]carbamate

C34H41N5O4 — CID 145000090

About tert-butyl N-[(3S)-1-[4-[(1R)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]ethyl]benzoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[4-[(1R)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]ethyl]benzoyl]pyrrolidin-3-yl]carbamate (PubChem CID 145000090) has the molecular formula C34H41N5O4 and a molecular weight of 583.73 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[4-[(1R)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]ethyl]benzoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[4-[(1R)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]ethyl]benzoyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 145000090
• Molecular Formula: C34H41N5O4
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.32
• IUPAC Name: tert-butyl N-[(3S)-1-[4-[(1R)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]ethyl]benzoyl]pyrrolidin-3-yl]carbamate
• SMILES: C[C@H](c1ccc(C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1)N1Cc2cc(-c3n[nH]c4c3CC(C)(C)C4)ccc2C1=O
• InChI: InChI=1S/C34H41N5O4/c1-20(21-7-9-22(10-8-21)30(40)38-14-13-25(19-38)35-32(42)43-33(2,3)4)39-18-24-15-23(11-12-26(24)31(39)41)29-27-16-34(5,6)17-28(27)36-37-29/h7-12,15,20,25H,13-14,16-19H2,1-6H3,(H,35,42)(H,36,37)/t20-,25+/m1/s1
• InChIKey: NBLCQWPACGWOJY-NLFFAJNJSA-N
• XLogP: 5.66
• TPSA: 107.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[4-[(1R)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]ethyl]benzoyl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-1-[4-[(1R)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]ethyl]benzoyl]pyrrolidin-3-yl]carbamate (CID 145000090) is tert-butyl N-[(3S)-1-[4-[(1R)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]ethyl]benzoyl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-1-[4-[(1R)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]ethyl]benzoyl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-1-[4-[(1R)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]ethyl]benzoyl]pyrrolidin-3-yl]carbamate is C[C@H](c1ccc(C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1)N1Cc2cc(-c3n[nH]c4c3CC(C)(C)C4)ccc2C1=O.

What is the InChIKey of tert-butyl N-[(3S)-1-[4-[(1R)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]ethyl]benzoyl]pyrrolidin-3-yl]carbamate?

The InChIKey is NBLCQWPACGWOJY-NLFFAJNJSA-N. The full InChI is InChI=1S/C34H41N5O4/c1-20(21-7-9-22(10-8-21)30(40)38-14-13-25(19-38)35-32(42)43-33(2,3)4)39-18-24-15-23(11-12-26(24)31(39)41)29-27-16-34(5,6)17-28(27)36-37-29/h7-12,15,20,25H,13-14,16-19H2,1-6H3,(H,35,42)(H,36,37)/t20-,25+/m1/s1.

What are the key properties of tert-butyl N-[(3S)-1-[4-[(1R)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]ethyl]benzoyl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[(3S)-1-[4-[(1R)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]ethyl]benzoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 583.73 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[4-[(1R)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]ethyl]benzoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 145000090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).