methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate

C44H52N8O4 — CID 91235389

About methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate

methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 91235389) has the molecular formula C44H52N8O4 and a molecular weight of 756.95 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 91235389
• Molecular Formula: C44H52N8O4
• Molecular Weight: 756.95 g/mol
• Exact Mass: 756.41
• IUPAC Name: methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
• SMILES: CCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(C)(C)NC(=O)OC)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C44H52N8O4/c1-6-50(7-2)38(33-13-9-8-10-14-33)41(53)51-25-11-15-36(51)39-45-27-34(47-39)31-21-17-29(18-22-31)30-19-23-32(24-20-30)35-28-46-40(48-35)37-16-12-26-52(37)42(54)44(3,4)49-43(55)56-5/h8-10,13-14,17-24,27-28,36-38H,6-7,11-12,15-16,25-26H2,1-5H3,(H,45,47)(H,46,48)(H,49,55)/t36-,37-,38+/m0/s1
• InChIKey: JSULLUZZDKVWGG-XEZIGOATSA-N
• XLogP: 7.68
• TPSA: 139.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.95
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate (CID 91235389) is methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate is CCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(C)(C)NC(=O)OC)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?

The InChIKey is JSULLUZZDKVWGG-XEZIGOATSA-N. The full InChI is InChI=1S/C44H52N8O4/c1-6-50(7-2)38(33-13-9-8-10-14-33)41(53)51-25-11-15-36(51)39-45-27-34(47-39)31-21-17-29(18-22-31)30-19-23-32(24-20-30)35-28-46-40(48-35)37-16-12-26-52(37)42(54)44(3,4)49-43(55)56-5/h8-10,13-14,17-24,27-28,36-38H,6-7,11-12,15-16,25-26H2,1-5H3,(H,45,47)(H,46,48)(H,49,55)/t36-,37-,38+/m0/s1.

What are the key properties of methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?

methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 756.95 g/mol, XLogP of 7.68, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 91235389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).