[(1S,2S)-2-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamic acid

C38H44N8O6 — CID 68605490

About [(1S,2S)-2-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamic acid

[(1S,2S)-2-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamic acid (PubChem CID 68605490) has the molecular formula C38H44N8O6 and a molecular weight of 708.82 g/mol. Its IUPAC name is [(1S,2S)-2-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamic acid.

Molecular Properties

• Compound Name: [(1S,2S)-2-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamic acid
• PubChem CID: 68605490
• Molecular Formula: C38H44N8O6
• Molecular Weight: 708.82 g/mol
• Exact Mass: 708.34
• IUPAC Name: [(1S,2S)-2-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamic acid
• SMILES: COC(=O)N[C@@H](C)C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)[C@H]5CCC[C@@H]5NC(=O)O)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C38H44N8O6/c1-22(41-38(51)52-2)35(47)45-18-4-8-31(45)33-39-20-29(42-33)25-14-10-23(11-15-25)24-12-16-26(17-13-24)30-21-40-34(43-30)32-9-5-19-46(32)36(48)27-6-3-7-28(27)44-37(49)50/h10-17,20-22,27-28,31-32,44H,3-9,18-19H2,1-2H3,(H,39,42)(H,40,43)(H,41,51)(H,49,50)/t22-,27-,28-,31?,32?/m0/s1
• InChIKey: NWWCJIVPKXKALE-AJYGHIJRSA-N
• XLogP: 5.64
• TPSA: 185.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.82
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamic acid?

The IUPAC name of [(1S,2S)-2-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamic acid (CID 68605490) is [(1S,2S)-2-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamic acid.

What is the SMILES notation for [(1S,2S)-2-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamic acid?

The canonical SMILES for [(1S,2S)-2-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamic acid is COC(=O)N[C@@H](C)C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)[C@H]5CCC[C@@H]5NC(=O)O)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of [(1S,2S)-2-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamic acid?

The InChIKey is NWWCJIVPKXKALE-AJYGHIJRSA-N. The full InChI is InChI=1S/C38H44N8O6/c1-22(41-38(51)52-2)35(47)45-18-4-8-31(45)33-39-20-29(42-33)25-14-10-23(11-15-25)24-12-16-26(17-13-24)30-21-40-34(43-30)32-9-5-19-46(32)36(48)27-6-3-7-28(27)44-37(49)50/h10-17,20-22,27-28,31-32,44H,3-9,18-19H2,1-2H3,(H,39,42)(H,40,43)(H,41,51)(H,49,50)/t22-,27-,28-,31?,32?/m0/s1.

What are the key properties of [(1S,2S)-2-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamic acid?

[(1S,2S)-2-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamic acid has a molecular weight of 708.82 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 [(1S,2S)-2-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamic acid is sourced from PubChem (CID 68605490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).