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

C36H43N7O4 — CID 57410669

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

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-(cyclohexanecarbonylamino)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 57410669) has the molecular formula C36H43N7O4 and a molecular weight of 637.79 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-(cyclohexanecarbonylamino)-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-[(2S)-1-[(2S)-2-[5-[4-[4-[2-(cyclohexanecarbonylamino)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 57410669
• Molecular Formula: C36H43N7O4
• Molecular Weight: 637.79 g/mol
• Exact Mass: 637.34
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-(cyclohexanecarbonylamino)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(NC(=O)C5CCCCC5)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C36H43N7O4/c1-22(2)31(41-36(46)47-3)34(45)43-19-7-10-30(43)32-37-20-28(39-32)25-15-11-23(12-16-25)24-13-17-26(18-14-24)29-21-38-35(40-29)42-33(44)27-8-5-4-6-9-27/h11-18,20-22,27,30-31H,4-10,19H2,1-3H3,(H,37,39)(H,41,46)(H2,38,40,42,44)/t30-,31-/m0/s1
• InChIKey: ZXPCQUGYXMMUNP-CONSDPRKSA-N
• XLogP: 6.70
• TPSA: 145.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.79
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-(cyclohexanecarbonylamino)-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-[(2S)-1-[(2S)-2-[5-[4-[4-[2-(cyclohexanecarbonylamino)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 57410669) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-(cyclohexanecarbonylamino)-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-[(2S)-1-[(2S)-2-[5-[4-[4-[2-(cyclohexanecarbonylamino)-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-[(2S)-1-[(2S)-2-[5-[4-[4-[2-(cyclohexanecarbonylamino)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(NC(=O)C5CCCCC5)[nH]4)cc3)cc2)[nH]1)C(C)C.

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

The InChIKey is ZXPCQUGYXMMUNP-CONSDPRKSA-N. The full InChI is InChI=1S/C36H43N7O4/c1-22(2)31(41-36(46)47-3)34(45)43-19-7-10-30(43)32-37-20-28(39-32)25-15-11-23(12-16-25)24-13-17-26(18-14-24)29-21-38-35(40-29)42-33(44)27-8-5-4-6-9-27/h11-18,20-22,27,30-31H,4-10,19H2,1-3H3,(H,37,39)(H,41,46)(H2,38,40,42,44)/t30-,31-/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-(cyclohexanecarbonylamino)-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 637.79 g/mol, XLogP of 6.70, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-(cyclohexanecarbonylamino)-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 57410669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).