ethyl (2S)-2-[[(1R,2R,3R)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]bicyclo[2.2.0]hexane-2-carbonyl]amino]-3-methylbutanoate

C43H53N7O6 — CID 130401985

About ethyl (2S)-2-[[(1R,2R,3R)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]bicyclo[2.2.0]hexane-2-carbonyl]amino]-3-methylbutanoate

ethyl (2S)-2-[[(1R,2R,3R)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]bicyclo[2.2.0]hexane-2-carbonyl]amino]-3-methylbutanoate (PubChem CID 130401985) has the molecular formula C43H53N7O6 and a molecular weight of 763.94 g/mol. Its IUPAC name is ethyl (2S)-2-[[(1R,2R,3R)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]bicyclo[2.2.0]hexane-2-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[(1R,2R,3R)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]bicyclo[2.2.0]hexane-2-carbonyl]amino]-3-methylbutanoate
• PubChem CID: 130401985
• Molecular Formula: C43H53N7O6
• Molecular Weight: 763.94 g/mol
• Exact Mass: 763.41
• IUPAC Name: ethyl (2S)-2-[[(1R,2R,3R)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]bicyclo[2.2.0]hexane-2-carbonyl]amino]-3-methylbutanoate
• SMILES: CCOC(=O)[C@@H](NC(=O)[C@@H]1[C@@H]2CCC2[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C43H53N7O6/c1-7-56-42(53)37(24(4)5)48-40(51)35-30-19-18-29(30)34(35)39-45-22-32(47-39)28-16-12-26(13-17-28)25-10-14-27(15-11-25)31-21-44-38(46-31)33-9-8-20-50(33)41(52)36(23(2)3)49-43(54)55-6/h10-17,21-24,29-30,33-37H,7-9,18-20H2,1-6H3,(H,44,46)(H,45,47)(H,48,51)(H,49,54)/t29?,30-,33+,34-,35-,36+,37+/m1/s1
• InChIKey: CYRQMBWMFXZUAS-JISWIRBYSA-N
• XLogP: 6.62
• TPSA: 171.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.94
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(1R,2R,3R)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]bicyclo[2.2.0]hexane-2-carbonyl]amino]-3-methylbutanoate?

The IUPAC name of ethyl (2S)-2-[[(1R,2R,3R)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]bicyclo[2.2.0]hexane-2-carbonyl]amino]-3-methylbutanoate (CID 130401985) is ethyl (2S)-2-[[(1R,2R,3R)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]bicyclo[2.2.0]hexane-2-carbonyl]amino]-3-methylbutanoate.

What is the SMILES notation for ethyl (2S)-2-[[(1R,2R,3R)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]bicyclo[2.2.0]hexane-2-carbonyl]amino]-3-methylbutanoate?

The canonical SMILES for ethyl (2S)-2-[[(1R,2R,3R)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]bicyclo[2.2.0]hexane-2-carbonyl]amino]-3-methylbutanoate is CCOC(=O)[C@@H](NC(=O)[C@@H]1[C@@H]2CCC2[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of ethyl (2S)-2-[[(1R,2R,3R)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]bicyclo[2.2.0]hexane-2-carbonyl]amino]-3-methylbutanoate?

The InChIKey is CYRQMBWMFXZUAS-JISWIRBYSA-N. The full InChI is InChI=1S/C43H53N7O6/c1-7-56-42(53)37(24(4)5)48-40(51)35-30-19-18-29(30)34(35)39-45-22-32(47-39)28-16-12-26(13-17-28)25-10-14-27(15-11-25)31-21-44-38(46-31)33-9-8-20-50(33)41(52)36(23(2)3)49-43(54)55-6/h10-17,21-24,29-30,33-37H,7-9,18-20H2,1-6H3,(H,44,46)(H,45,47)(H,48,51)(H,49,54)/t29?,30-,33+,34-,35-,36+,37+/m1/s1.

What are the key properties of ethyl (2S)-2-[[(1R,2R,3R)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]bicyclo[2.2.0]hexane-2-carbonyl]amino]-3-methylbutanoate?

ethyl (2S)-2-[[(1R,2R,3R)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]bicyclo[2.2.0]hexane-2-carbonyl]amino]-3-methylbutanoate has a molecular weight of 763.94 g/mol, XLogP of 6.62, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[(1R,2R,3R)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]bicyclo[2.2.0]hexane-2-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 130401985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).