tert-butyl N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-amino-2-methylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate

C32H41N5O2 — CID 158181875

About tert-butyl N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-amino-2-methylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate

tert-butyl N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-amino-2-methylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate (PubChem CID 158181875) has the molecular formula C32H41N5O2 and a molecular weight of 527.71 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-amino-2-methylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-amino-2-methylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate
• PubChem CID: 158181875
• Molecular Formula: C32H41N5O2
• Molecular Weight: 527.71 g/mol
• Exact Mass: 527.33
• IUPAC Name: tert-butyl N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-amino-2-methylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate
• SMILES: CC(C)[C@H](N)C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)[nH]4)cc3)cc2)C1
• InChI: InChI=1S/C32H41N5O2/c1-19(2)28(33)26-16-25(17-34-26)23-10-8-21(9-11-23)22-12-14-24(15-13-22)27-18-35-30(36-27)29(20(3)4)37-31(38)39-32(5,6)7/h8-15,17-20,28-29H,16,33H2,1-7H3,(H,35,36)(H,37,38)/t28-,29-/m0/s1
• InChIKey: FXFPTEPFLNVIGG-VMPREFPWSA-N
• XLogP: 7.13
• TPSA: 105.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.71
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-amino-2-methylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-amino-2-methylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate (CID 158181875) is tert-butyl N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-amino-2-methylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-amino-2-methylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-amino-2-methylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate is CC(C)[C@H](N)C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)[nH]4)cc3)cc2)C1.

What is the InChIKey of tert-butyl N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-amino-2-methylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate?

The InChIKey is FXFPTEPFLNVIGG-VMPREFPWSA-N. The full InChI is InChI=1S/C32H41N5O2/c1-19(2)28(33)26-16-25(17-34-26)23-10-8-21(9-11-23)22-12-14-24(15-13-22)27-18-35-30(36-27)29(20(3)4)37-31(38)39-32(5,6)7/h8-15,17-20,28-29H,16,33H2,1-7H3,(H,35,36)(H,37,38)/t28-,29-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-amino-2-methylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate?

tert-butyl N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-amino-2-methylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate has a molecular weight of 527.71 g/mol, XLogP of 7.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-amino-2-methylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate is sourced from PubChem (CID 158181875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).