methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3R)-4-[(2S)-2-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate

C89H97N15O12 — CID 159318611

About methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3R)-4-[(2S)-2-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate

methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3R)-4-[(2S)-2-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate (PubChem CID 159318611) has the molecular formula C89H97N15O12 and a molecular weight of 1568.85 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3R)-4-[(2S)-2-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3R)-4-[(2S)-2-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate
• PubChem CID: 159318611
• Molecular Formula: C89H97N15O12
• Molecular Weight: 1568.85 g/mol
• Exact Mass: 1567.74
• IUPAC Name: methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3R)-4-[(2S)-2-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate
• SMILES: COC(=O)C[C@@H](C)C(=O)N1CCC[C@H]1c1nc2c([nH]1)CCCc1cc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)NC(=O)OC)[nH]4)cc3)ccc1-2.COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)CCCc3[nH]c([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)nc3-4)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C49H50N8O6.C40H47N7O6/c1-62-48(60)54-41(32-12-5-3-6-13-32)46(58)56-26-10-18-39(56)44-50-29-38(52-44)31-22-20-30(21-23-31)34-24-25-36-35(28-34)16-9-17-37-43(36)53-45(51-37)40-19-11-27-57(40)47(59)42(55-49(61)63-2)33-14-7-4-8-15-33;1-23(20-34(48)52-3)38(49)46-18-7-11-33(46)37-43-30-9-5-8-28-21-27(16-17-29(28)35(30)45-37)25-12-14-26(15-13-25)31-22-41-36(44-31)32-10-6-19-47(32)39(50)24(2)42-40(51)53-4/h3-8,12-15,20-25,28-29,39-42H,9-11,16-19,26-27H2,1-2H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61);12-17,21-24,32-33H,5-11,18-20H2,1-4H3,(H,41,44)(H,42,51)(H,43,45)/t39-,40-,41+,42+;23-,24+,32+,33+/m01/s1
• InChIKey: LDLUKUYFQKCLCX-CRERGCHSSA-N
• XLogP: 14.04
• TPSA: 337.25 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1568.85
LogP ≤ 5	14.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3R)-4-[(2S)-2-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate?

The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3R)-4-[(2S)-2-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate (CID 159318611) is methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3R)-4-[(2S)-2-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate.

What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3R)-4-[(2S)-2-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate?

The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3R)-4-[(2S)-2-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate is COC(=O)C[C@@H](C)C(=O)N1CCC[C@H]1c1nc2c([nH]1)CCCc1cc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)NC(=O)OC)[nH]4)cc3)ccc1-2.COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)CCCc3[nH]c([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)nc3-4)cc2)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3R)-4-[(2S)-2-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate?

The InChIKey is LDLUKUYFQKCLCX-CRERGCHSSA-N. The full InChI is InChI=1S/C49H50N8O6.C40H47N7O6/c1-62-48(60)54-41(32-12-5-3-6-13-32)46(58)56-26-10-18-39(56)44-50-29-38(52-44)31-22-20-30(21-23-31)34-24-25-36-35(28-34)16-9-17-37-43(36)53-45(51-37)40-19-11-27-57(40)47(59)42(55-49(61)63-2)33-14-7-4-8-15-33;1-23(20-34(48)52-3)38(49)46-18-7-11-33(46)37-43-30-9-5-8-28-21-27(16-17-29(28)35(30)45-37)25-12-14-26(15-13-25)31-22-41-36(44-31)32-10-6-19-47(32)39(50)24(2)42-40(51)53-4/h3-8,12-15,20-25,28-29,39-42H,9-11,16-19,26-27H2,1-2H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61);12-17,21-24,32-33H,5-11,18-20H2,1-4H3,(H,41,44)(H,42,51)(H,43,45)/t39-,40-,41+,42+;23-,24+,32+,33+/m01/s1.

What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3R)-4-[(2S)-2-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate?

methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3R)-4-[(2S)-2-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate has a molecular weight of 1568.85 g/mol, XLogP of 14.04, 19 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3R)-4-[(2S)-2-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate is sourced from PubChem (CID 159318611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).