ethyl acetate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;bis(2-[(1S,3R)-3-methylcyclopentyl]-5-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-1H-imidazole);methyl N-[(1R)-2-[(2S,4S)-4-methyl-2-[5-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;hydrochloride

C104H118ClN9O9 — CID 157397916

About ethyl acetate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;bis(2-[(1S,3R)-3-methylcyclopentyl]-5-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-1H-imidazole);methyl N-[(1R)-2-[(2S,4S)-4-methyl-2-[5-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;hydrochloride

ethyl acetate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;bis(2-[(1S,3R)-3-methylcyclopentyl]-5-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-1H-imidazole);methyl N-[(1R)-2-[(2S,4S)-4-methyl-2-[5-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;hydrochloride (PubChem CID 157397916) has the molecular formula C104H118ClN9O9 and a molecular weight of 1673.59 g/mol. Its IUPAC name is ethyl acetate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;bis(2-[(1S,3R)-3-methylcyclopentyl]-5-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-1H-imidazole);methyl N-[(1R)-2-[(2S,4S)-4-methyl-2-[5-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: ethyl acetate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;bis(2-[(1S,3R)-3-methylcyclopentyl]-5-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-1H-imidazole);methyl N-[(1R)-2-[(2S,4S)-4-methyl-2-[5-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;hydrochloride
• PubChem CID: 157397916
• Molecular Formula: C104H118ClN9O9
• Molecular Weight: 1673.59 g/mol
• Exact Mass: 1671.87
• IUPAC Name: ethyl acetate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;bis(2-[(1S,3R)-3-methylcyclopentyl]-5-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-1H-imidazole);methyl N-[(1R)-2-[(2S,4S)-4-methyl-2-[5-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;hydrochloride
• SMILES: CCOC(C)=O.COC(=O)N[C@@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc(C)c4c3C3CCC4C3)cc2)[nH]1)c1ccccc1.COC(=O)N[C@@H](C(=O)O)c1ccccc1.Cc1ccc(-c2ccc(-c3cnc([C@H]4CC[C@@H](C)C4)[nH]3)cc2)c2c1C1CCC2C1.Cc1ccc(-c2ccc(-c3cnc([C@H]4CC[C@@H](C)C4)[nH]3)cc2)c2c1C1CCC2C1.Cl
• InChI: InChI=1S/C36H38N4O3.2C27H30N2.C10H11NO4.C4H8O2.ClH/c1-21-17-30(40(20-21)35(41)33(39-36(42)43-3)25-7-5-4-6-8-25)34-37-19-29(38-34)24-12-10-23(11-13-24)28-16-9-22(2)31-26-14-15-27(18-26)32(28)31;2*1-16-3-5-22(13-16)27-28-15-24(29-27)19-8-6-18(7-9-19)23-12-4-17(2)25-20-10-11-21(14-20)26(23)25;1-15-10(14)11-8(9(12)13)7-5-3-2-4-6-7;1-3-6-4(2)5;/h4-13,16,19,21,26-27,30,33H,14-15,17-18,20H2,1-3H3,(H,37,38)(H,39,42);2*4,6-9,12,15-16,20-22H,3,5,10-11,13-14H2,1-2H3,(H,28,29);2-6,8H,1H3,(H,11,14)(H,12,13);3H2,1-2H3;1H/t21-,26?,27?,30-,33+;2*16-,20?,21?,22+;8-;;/m0111../s1
• InChIKey: WEGYVEAXFDGIBP-OCGMPNNRSA-N
• XLogP: 24.22
• TPSA: 246.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1673.59
LogP ≤ 5	24.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;bis(2-[(1S,3R)-3-methylcyclopentyl]-5-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-1H-imidazole);methyl N-[(1R)-2-[(2S,4S)-4-methyl-2-[5-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;hydrochloride?

The IUPAC name of ethyl acetate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;bis(2-[(1S,3R)-3-methylcyclopentyl]-5-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-1H-imidazole);methyl N-[(1R)-2-[(2S,4S)-4-methyl-2-[5-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;hydrochloride (CID 157397916) is ethyl acetate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;bis(2-[(1S,3R)-3-methylcyclopentyl]-5-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-1H-imidazole);methyl N-[(1R)-2-[(2S,4S)-4-methyl-2-[5-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;hydrochloride.

What is the SMILES notation for ethyl acetate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;bis(2-[(1S,3R)-3-methylcyclopentyl]-5-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-1H-imidazole);methyl N-[(1R)-2-[(2S,4S)-4-methyl-2-[5-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;hydrochloride?

The canonical SMILES for ethyl acetate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;bis(2-[(1S,3R)-3-methylcyclopentyl]-5-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-1H-imidazole);methyl N-[(1R)-2-[(2S,4S)-4-methyl-2-[5-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;hydrochloride is CCOC(C)=O.COC(=O)N[C@@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc(C)c4c3C3CCC4C3)cc2)[nH]1)c1ccccc1.COC(=O)N[C@@H](C(=O)O)c1ccccc1.Cc1ccc(-c2ccc(-c3cnc([C@H]4CC[C@@H](C)C4)[nH]3)cc2)c2c1C1CCC2C1.Cc1ccc(-c2ccc(-c3cnc([C@H]4CC[C@@H](C)C4)[nH]3)cc2)c2c1C1CCC2C1.Cl.

What is the InChIKey of ethyl acetate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;bis(2-[(1S,3R)-3-methylcyclopentyl]-5-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-1H-imidazole);methyl N-[(1R)-2-[(2S,4S)-4-methyl-2-[5-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;hydrochloride?

The InChIKey is WEGYVEAXFDGIBP-OCGMPNNRSA-N. The full InChI is InChI=1S/C36H38N4O3.2C27H30N2.C10H11NO4.C4H8O2.ClH/c1-21-17-30(40(20-21)35(41)33(39-36(42)43-3)25-7-5-4-6-8-25)34-37-19-29(38-34)24-12-10-23(11-13-24)28-16-9-22(2)31-26-14-15-27(18-26)32(28)31;2*1-16-3-5-22(13-16)27-28-15-24(29-27)19-8-6-18(7-9-19)23-12-4-17(2)25-20-10-11-21(14-20)26(23)25;1-15-10(14)11-8(9(12)13)7-5-3-2-4-6-7;1-3-6-4(2)5;/h4-13,16,19,21,26-27,30,33H,14-15,17-18,20H2,1-3H3,(H,37,38)(H,39,42);2*4,6-9,12,15-16,20-22H,3,5,10-11,13-14H2,1-2H3,(H,28,29);2-6,8H,1H3,(H,11,14)(H,12,13);3H2,1-2H3;1H/t21-,26?,27?,30-,33+;2*16-,20?,21?,22+;8-;;/m0111../s1.

What are the key properties of ethyl acetate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;bis(2-[(1S,3R)-3-methylcyclopentyl]-5-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-1H-imidazole);methyl N-[(1R)-2-[(2S,4S)-4-methyl-2-[5-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;hydrochloride?

ethyl acetate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;bis(2-[(1S,3R)-3-methylcyclopentyl]-5-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-1H-imidazole);methyl N-[(1R)-2-[(2S,4S)-4-methyl-2-[5-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;hydrochloride has a molecular weight of 1673.59 g/mol, XLogP of 24.22, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl acetate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;bis(2-[(1S,3R)-3-methylcyclopentyl]-5-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-1H-imidazole);methyl N-[(1R)-2-[(2S,4S)-4-methyl-2-[5-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;hydrochloride is sourced from PubChem (CID 157397916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).