[(1R)-1-cyclohexa-1,5-dien-1-yl-2-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid

C42H43N9O6 — CID 70986198

About [(1R)-1-cyclohexa-1,5-dien-1-yl-2-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid

[(1R)-1-cyclohexa-1,5-dien-1-yl-2-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid (PubChem CID 70986198) has the molecular formula C42H43N9O6 and a molecular weight of 769.86 g/mol. Its IUPAC name is [(1R)-1-cyclohexa-1,5-dien-1-yl-2-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid.

Molecular Properties

• Compound Name: [(1R)-1-cyclohexa-1,5-dien-1-yl-2-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid
• PubChem CID: 70986198
• Molecular Formula: C42H43N9O6
• Molecular Weight: 769.86 g/mol
• Exact Mass: 769.33
• IUPAC Name: [(1R)-1-cyclohexa-1,5-dien-1-yl-2-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid
• SMILES: COC(=O)N[C@@H](C(=O)N[C@@H](C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)O)C5=CCCC=C5)[nH]4)cc3)nc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C42H43N9O6/c1-25(46-39(52)35(50-42(56)57-2)28-10-5-3-6-11-28)37-44-24-33(47-37)30-19-20-31(43-22-30)26-15-17-27(18-16-26)32-23-45-38(48-32)34-14-9-21-51(34)40(53)36(49-41(54)55)29-12-7-4-8-13-29/h3,5-7,10-13,15-20,22-25,34-36,49H,4,8-9,14,21H2,1-2H3,(H,44,47)(H,45,48)(H,46,52)(H,50,56)(H,54,55)/t25-,34-,35+,36+/m0/s1
• InChIKey: ZMNNGHCPCNURHG-QSNRWILYSA-N
• XLogP: 6.38
• TPSA: 207.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.86
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyclohexa-1,5-dien-1-yl-2-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid?

The IUPAC name of [(1R)-1-cyclohexa-1,5-dien-1-yl-2-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid (CID 70986198) is [(1R)-1-cyclohexa-1,5-dien-1-yl-2-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid.

What is the SMILES notation for [(1R)-1-cyclohexa-1,5-dien-1-yl-2-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid?

The canonical SMILES for [(1R)-1-cyclohexa-1,5-dien-1-yl-2-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid is COC(=O)N[C@@H](C(=O)N[C@@H](C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)O)C5=CCCC=C5)[nH]4)cc3)nc2)[nH]1)c1ccccc1.

What is the InChIKey of [(1R)-1-cyclohexa-1,5-dien-1-yl-2-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid?

The InChIKey is ZMNNGHCPCNURHG-QSNRWILYSA-N. The full InChI is InChI=1S/C42H43N9O6/c1-25(46-39(52)35(50-42(56)57-2)28-10-5-3-6-11-28)37-44-24-33(47-37)30-19-20-31(43-22-30)26-15-17-27(18-16-26)32-23-45-38(48-32)34-14-9-21-51(34)40(53)36(49-41(54)55)29-12-7-4-8-13-29/h3,5-7,10-13,15-20,22-25,34-36,49H,4,8-9,14,21H2,1-2H3,(H,44,47)(H,45,48)(H,46,52)(H,50,56)(H,54,55)/t25-,34-,35+,36+/m0/s1.

What are the key properties of [(1R)-1-cyclohexa-1,5-dien-1-yl-2-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid?

[(1R)-1-cyclohexa-1,5-dien-1-yl-2-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid has a molecular weight of 769.86 g/mol, XLogP of 6.38, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-cyclohexa-1,5-dien-1-yl-2-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 70986198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).