methyl N-[1-[(2S)-2-[5-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C34H40N6O3 — CID 163436385

About methyl N-[1-[(2S)-2-[5-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[(2S)-2-[5-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 163436385) has the molecular formula C34H40N6O3 and a molecular weight of 580.73 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[5-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2S)-2-[5-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 163436385
• Molecular Formula: C34H40N6O3
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.32
• IUPAC Name: methyl N-[1-[(2S)-2-[5-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCC5)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C34H40N6O3/c1-21(2)30(39-34(42)43-3)33(41)40-18-6-9-29(40)32-36-20-28(38-32)25-16-12-23(13-17-25)22-10-14-24(15-11-22)27-19-35-31(37-27)26-7-4-5-8-26/h10-17,19-21,26,29-30H,4-9,18H2,1-3H3,(H,35,37)(H,36,38)(H,39,42)/t29-,30?/m0/s1
• InChIKey: AUVPZNBGAXJKFO-UFXYQILXSA-N
• XLogP: 6.84
• TPSA: 116.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S)-2-[5-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[(2S)-2-[5-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 163436385) is methyl N-[1-[(2S)-2-[5-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[(2S)-2-[5-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[(2S)-2-[5-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCC5)[nH]4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[(2S)-2-[5-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is AUVPZNBGAXJKFO-UFXYQILXSA-N. The full InChI is InChI=1S/C34H40N6O3/c1-21(2)30(39-34(42)43-3)33(41)40-18-6-9-29(40)32-36-20-28(38-32)25-16-12-23(13-17-25)22-10-14-24(15-11-22)27-19-35-31(37-27)26-7-4-5-8-26/h10-17,19-21,26,29-30H,4-9,18H2,1-3H3,(H,35,37)(H,36,38)(H,39,42)/t29-,30?/m0/s1.

What are the key properties of methyl N-[1-[(2S)-2-[5-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[(2S)-2-[5-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 580.73 g/mol, XLogP of 6.84, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S)-2-[5-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 163436385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).