[(1R)-2-[(2S)-2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid

C45H45N9O6 — CID 67460645

About [(1R)-2-[(2S)-2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid

[(1R)-2-[(2S)-2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid (PubChem CID 67460645) has the molecular formula C45H45N9O6 and a molecular weight of 807.91 g/mol. Its IUPAC name is [(1R)-2-[(2S)-2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(1R)-2-[(2S)-2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid
• PubChem CID: 67460645
• Molecular Formula: C45H45N9O6
• Molecular Weight: 807.91 g/mol
• Exact Mass: 807.35
• IUPAC Name: [(1R)-2-[(2S)-2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C(=O)O)[nH]4)cn3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C45H45N9O6/c1-52(45(58)59)39(31-13-7-4-8-14-31)43(56)54-24-10-16-37(54)41-48-27-35(50-41)32-21-22-33(46-25-32)28-17-19-29(20-18-28)34-26-47-40(49-34)36-15-9-23-53(36)42(55)38(51-44(57)60-2)30-11-5-3-6-12-30/h3-8,11-14,17-22,25-27,36-39H,9-10,15-16,23-24H2,1-2H3,(H,47,49)(H,48,50)(H,51,57)(H,58,59)/t36?,37-,38?,39+/m0/s1
• InChIKey: MQUJUTYPFQGUFG-RXJVAYTMSA-N
• XLogP: 7.30
• TPSA: 189.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.91
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(2S)-2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid?

The IUPAC name of [(1R)-2-[(2S)-2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid (CID 67460645) is [(1R)-2-[(2S)-2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid.

What is the SMILES notation for [(1R)-2-[(2S)-2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid?

The canonical SMILES for [(1R)-2-[(2S)-2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C(=O)O)[nH]4)cn3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of [(1R)-2-[(2S)-2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid?

The InChIKey is MQUJUTYPFQGUFG-RXJVAYTMSA-N. The full InChI is InChI=1S/C45H45N9O6/c1-52(45(58)59)39(31-13-7-4-8-14-31)43(56)54-24-10-16-37(54)41-48-27-35(50-41)32-21-22-33(46-25-32)28-17-19-29(20-18-28)34-26-47-40(49-34)36-15-9-23-53(36)42(55)38(51-44(57)60-2)30-11-5-3-6-12-30/h3-8,11-14,17-22,25-27,36-39H,9-10,15-16,23-24H2,1-2H3,(H,47,49)(H,48,50)(H,51,57)(H,58,59)/t36?,37-,38?,39+/m0/s1.

What are the key properties of [(1R)-2-[(2S)-2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid?

[(1R)-2-[(2S)-2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid has a molecular weight of 807.91 g/mol, XLogP of 7.30, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-[(2S)-2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid is sourced from PubChem (CID 67460645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).