ethyl (2S)-2-[[(1R,2R,3R,4S)-3-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-3-methylbutanoate

C44H55N7O6 — CID 130401928

About ethyl (2S)-2-[[(1R,2R,3R,4S)-3-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-3-methylbutanoate

ethyl (2S)-2-[[(1R,2R,3R,4S)-3-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-3-methylbutanoate (PubChem CID 130401928) has the molecular formula C44H55N7O6 and a molecular weight of 777.97 g/mol. Its IUPAC name is ethyl (2S)-2-[[(1R,2R,3R,4S)-3-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[(1R,2R,3R,4S)-3-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-3-methylbutanoate
• PubChem CID: 130401928
• Molecular Formula: C44H55N7O6
• Molecular Weight: 777.97 g/mol
• Exact Mass: 777.42
• IUPAC Name: ethyl (2S)-2-[[(1R,2R,3R,4S)-3-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-3-methylbutanoate
• SMILES: CCOC(=O)[C@@H](NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C44H55N7O6/c1-7-57-43(54)38(25(4)5)49-41(52)36-31-19-18-30(21-31)35(36)40-46-23-33(48-40)29-16-12-27(13-17-29)26-10-14-28(15-11-26)32-22-45-39(47-32)34-9-8-20-51(34)42(53)37(24(2)3)50-44(55)56-6/h10-17,22-25,30-31,34-38H,7-9,18-21H2,1-6H3,(H,45,47)(H,46,48)(H,49,52)(H,50,55)/t30-,31+,34-,35+,36+,37?,38-/m0/s1
• InChIKey: UHKVLRCTMKNWGG-OQHIQIDESA-N
• XLogP: 7.01
• TPSA: 171.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.97
LogP ≤ 5	7.01
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,4S)-3-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-3-methylbutanoate?

The IUPAC name of ethyl (2S)-2-[[(1R,2R,3R,4S)-3-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-3-methylbutanoate (CID 130401928) is ethyl (2S)-2-[[(1R,2R,3R,4S)-3-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-3-methylbutanoate.

What is the SMILES notation for ethyl (2S)-2-[[(1R,2R,3R,4S)-3-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-3-methylbutanoate?

The canonical SMILES for ethyl (2S)-2-[[(1R,2R,3R,4S)-3-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-3-methylbutanoate is CCOC(=O)[C@@H](NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(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,4S)-3-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-3-methylbutanoate?

The InChIKey is UHKVLRCTMKNWGG-OQHIQIDESA-N. The full InChI is InChI=1S/C44H55N7O6/c1-7-57-43(54)38(25(4)5)49-41(52)36-31-19-18-30(21-31)35(36)40-46-23-33(48-40)29-16-12-27(13-17-29)26-10-14-28(15-11-26)32-22-45-39(47-32)34-9-8-20-51(34)42(53)37(24(2)3)50-44(55)56-6/h10-17,22-25,30-31,34-38H,7-9,18-21H2,1-6H3,(H,45,47)(H,46,48)(H,49,52)(H,50,55)/t30-,31+,34-,35+,36+,37?,38-/m0/s1.

What are the key properties of ethyl (2S)-2-[[(1R,2R,3R,4S)-3-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-3-methylbutanoate?

ethyl (2S)-2-[[(1R,2R,3R,4S)-3-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-3-methylbutanoate has a molecular weight of 777.97 g/mol, XLogP of 7.01, 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,4S)-3-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 130401928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).