tert-butyl N-[[(3R,4S)-1-(imidazole-1-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate

C32H36N4O3 — CID 86628546

IUPACtert-butyl N-[[(3R,4S)-1-(imidazole-1-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
SMILESC[C@H](c1cccc2ccccc12)N(C[C@H]1CN(C(=O)n2ccnc2)C[C@@H]1c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H36N4O3/c1-23(27-16-10-14-24-13-8-9-15-28(24)27)36(31(38)39-32(2,3)4)20-26-19-35(30(37)34-18-17-33-22-34)21-29(26)25-11-6-5-7-12-25/h5-18,22-23,26,29H,19-21H2,1-4H3/t23-,26-,29-/m1/s1
InChIKeyAYHSAMCQOMOSFA-YRKKDBSBSA-N
MW524.67 g/mol
LogP6.72
Rot. Bonds5

About tert-butyl N-[[(3R,4S)-1-(imidazole-1-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate

tert-butyl N-[[(3R,4S)-1-(imidazole-1-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate (PubChem CID 86628546) has the molecular formula C32H36N4O3 and a molecular weight of 524.67 g/mol. Its IUPAC name is tert-butyl N-[[(3R,4S)-1-(imidazole-1-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3R,4S)-1-(imidazole-1-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
PubChem CID86628546
Molecular FormulaC32H36N4O3
Molecular Weight524.67 g/mol
Exact Mass524.28
IUPAC Nametert-butyl N-[[(3R,4S)-1-(imidazole-1-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
SMILESC[C@H](c1cccc2ccccc12)N(C[C@H]1CN(C(=O)n2ccnc2)C[C@@H]1c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H36N4O3/c1-23(27-16-10-14-24-13-8-9-15-28(24)27)36(31(38)39-32(2,3)4)20-26-19-35(30(37)34-18-17-33-22-34)21-29(26)25-11-6-5-7-12-25/h5-18,22-23,26,29H,19-21H2,1-4H3/t23-,26-,29-/m1/s1
InChIKeyAYHSAMCQOMOSFA-YRKKDBSBSA-N
XLogP6.72
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.67
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[(3R,4S)-1-(imidazole-1-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3R,4S)-1-(imidazole-1-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate?
The IUPAC name of tert-butyl N-[[(3R,4S)-1-(imidazole-1-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate (CID 86628546) is tert-butyl N-[[(3R,4S)-1-(imidazole-1-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3R,4S)-1-(imidazole-1-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3R,4S)-1-(imidazole-1-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate is C[C@H](c1cccc2ccccc12)N(C[C@H]1CN(C(=O)n2ccnc2)C[C@@H]1c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(3R,4S)-1-(imidazole-1-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate?
The InChIKey is AYHSAMCQOMOSFA-YRKKDBSBSA-N. The full InChI is InChI=1S/C32H36N4O3/c1-23(27-16-10-14-24-13-8-9-15-28(24)27)36(31(38)39-32(2,3)4)20-26-19-35(30(37)34-18-17-33-22-34)21-29(26)25-11-6-5-7-12-25/h5-18,22-23,26,29H,19-21H2,1-4H3/t23-,26-,29-/m1/s1.
What are the key properties of tert-butyl N-[[(3R,4S)-1-(imidazole-1-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate?
tert-butyl N-[[(3R,4S)-1-(imidazole-1-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate has a molecular weight of 524.67 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3R,4S)-1-(imidazole-1-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate is sourced from PubChem (CID 86628546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).