[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-methylcarbamic acid

C38H46N8O6 — CID 67462387

About [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-methylcarbamic acid

[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-methylcarbamic acid (PubChem CID 67462387) has the molecular formula C38H46N8O6 and a molecular weight of 710.84 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-methylcarbamic acid
• PubChem CID: 67462387
• Molecular Formula: C38H46N8O6
• Molecular Weight: 710.84 g/mol
• Exact Mass: 710.35
• IUPAC Name: [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-methylcarbamic acid
• SMILES: CCC[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(C)NC(=O)OC)[nH]4)cc3)cc2)[nH]1)N(C)C(=O)O
• InChI: InChI=1S/C38H46N8O6/c1-5-8-32(44(3)38(50)51)36(48)46-20-7-10-31(46)34-40-22-29(43-34)27-17-13-25(14-18-27)24-11-15-26(16-12-24)28-21-39-33(42-28)30-9-6-19-45(30)35(47)23(2)41-37(49)52-4/h11-18,21-23,30-32H,5-10,19-20H2,1-4H3,(H,39,42)(H,40,43)(H,41,49)(H,50,51)/t23?,30?,31-,32-/m0/s1
• InChIKey: DQNZFASKDGNKMG-DQDVNFHTSA-N
• XLogP: 5.98
• TPSA: 176.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.84
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-methylcarbamic acid (CID 67462387) is [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-methylcarbamic acid is CCC[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(C)NC(=O)OC)[nH]4)cc3)cc2)[nH]1)N(C)C(=O)O.

What is the InChIKey of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-methylcarbamic acid?

The InChIKey is DQNZFASKDGNKMG-DQDVNFHTSA-N. The full InChI is InChI=1S/C38H46N8O6/c1-5-8-32(44(3)38(50)51)36(48)46-20-7-10-31(46)34-40-22-29(43-34)27-17-13-25(14-18-27)24-11-15-26(16-12-24)28-21-39-33(42-28)30-9-6-19-45(30)35(47)23(2)41-37(49)52-4/h11-18,21-23,30-32H,5-10,19-20H2,1-4H3,(H,39,42)(H,40,43)(H,41,49)(H,50,51)/t23?,30?,31-,32-/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-methylcarbamic acid?

[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-methylcarbamic acid has a molecular weight of 710.84 g/mol, XLogP of 5.98, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67462387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).