[1-[(2S)-2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-2-methylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid

C37H44N8O6 — CID 68605156

About [1-[(2S)-2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-2-methylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid

[1-[(2S)-2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-2-methylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid (PubChem CID 68605156) has the molecular formula C37H44N8O6 and a molecular weight of 696.81 g/mol. Its IUPAC name is [1-[(2S)-2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-2-methylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[(2S)-2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-2-methylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid
• PubChem CID: 68605156
• Molecular Formula: C37H44N8O6
• Molecular Weight: 696.81 g/mol
• Exact Mass: 696.34
• IUPAC Name: [1-[(2S)-2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-2-methylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid
• SMILES: COC(=O)NC(C)(C)C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(C)(C)NC(=O)O)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C37H44N8O6/c1-36(2,42-34(48)49)32(46)44-18-6-8-28(44)30-38-20-26(40-30)24-14-10-22(11-15-24)23-12-16-25(17-13-23)27-21-39-31(41-27)29-9-7-19-45(29)33(47)37(3,4)43-35(50)51-5/h10-17,20-21,28-29,42H,6-9,18-19H2,1-5H3,(H,38,40)(H,39,41)(H,43,50)(H,48,49)/t28-,29?/m0/s1
• InChIKey: YULUSRYWWWPMLH-XLTVJXRZSA-N
• XLogP: 5.64
• TPSA: 185.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.81
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-2-methylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid?

The IUPAC name of [1-[(2S)-2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-2-methylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid (CID 68605156) is [1-[(2S)-2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-2-methylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid.

What is the SMILES notation for [1-[(2S)-2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-2-methylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid?

The canonical SMILES for [1-[(2S)-2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-2-methylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid is COC(=O)NC(C)(C)C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(C)(C)NC(=O)O)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of [1-[(2S)-2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-2-methylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid?

The InChIKey is YULUSRYWWWPMLH-XLTVJXRZSA-N. The full InChI is InChI=1S/C37H44N8O6/c1-36(2,42-34(48)49)32(46)44-18-6-8-28(44)30-38-20-26(40-30)24-14-10-22(11-15-24)23-12-16-25(17-13-23)27-21-39-31(41-27)29-9-7-19-45(29)33(47)37(3,4)43-35(50)51-5/h10-17,20-21,28-29,42H,6-9,18-19H2,1-5H3,(H,38,40)(H,39,41)(H,43,50)(H,48,49)/t28-,29?/m0/s1.

What are the key properties of [1-[(2S)-2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-2-methylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid?

[1-[(2S)-2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-2-methylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid has a molecular weight of 696.81 g/mol, XLogP of 5.64, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2S)-2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-2-methylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 68605156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).