methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[di(propan-2-yl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C41H56N8O4 — CID 71182724

About methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[di(propan-2-yl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[di(propan-2-yl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 71182724) has the molecular formula C41H56N8O4 and a molecular weight of 724.95 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[di(propan-2-yl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-4,5-dihydro-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-[(2S)-1-[2-[di(propan-2-yl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 71182724
• Molecular Formula: C41H56N8O4
• Molecular Weight: 724.95 g/mol
• Exact Mass: 724.44
• IUPAC Name: methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[di(propan-2-yl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1C1=NCC(c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)CN(C(C)C)C(C)C)[nH]4)cc3)cc2)N1)C(C)C
• InChI: InChI=1S/C41H56N8O4/c1-25(2)37(46-41(52)53-7)40(51)48-21-9-11-35(48)39-43-23-33(45-39)31-18-14-29(15-19-31)28-12-16-30(17-13-28)32-22-42-38(44-32)34-10-8-20-47(34)36(50)24-49(26(3)4)27(5)6/h12-19,22,25-27,33-35,37H,8-11,20-21,23-24H2,1-7H3,(H,42,44)(H,43,45)(H,46,52)/t33?,34-,35-,37?/m0/s1
• InChIKey: ZSWWZNJZUZMUAO-SZLLMAFGSA-N
• XLogP: 5.94
• TPSA: 135.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.95
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[di(propan-2-yl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-4,5-dihydro-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-[(2S)-1-[2-[di(propan-2-yl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 71182724) is methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[di(propan-2-yl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-4,5-dihydro-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-[(2S)-1-[2-[di(propan-2-yl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-4,5-dihydro-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-[(2S)-1-[2-[di(propan-2-yl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1C1=NCC(c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)CN(C(C)C)C(C)C)[nH]4)cc3)cc2)N1)C(C)C.

What is the InChIKey of methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[di(propan-2-yl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ZSWWZNJZUZMUAO-SZLLMAFGSA-N. The full InChI is InChI=1S/C41H56N8O4/c1-25(2)37(46-41(52)53-7)40(51)48-21-9-11-35(48)39-43-23-33(45-39)31-18-14-29(15-19-31)28-12-16-30(17-13-28)32-22-42-38(44-32)34-10-8-20-47(34)36(50)24-49(26(3)4)27(5)6/h12-19,22,25-27,33-35,37H,8-11,20-21,23-24H2,1-7H3,(H,42,44)(H,43,45)(H,46,52)/t33?,34-,35-,37?/m0/s1.

What are the key properties of methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[di(propan-2-yl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[di(propan-2-yl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 724.95 g/mol, XLogP of 5.94, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[di(propan-2-yl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71182724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).