methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C46H54N8O8 — CID 67682853

About methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 67682853) has the molecular formula C46H54N8O8 and a molecular weight of 846.99 g/mol. Its IUPAC name is methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 67682853
• Molecular Formula: C46H54N8O8
• Molecular Weight: 846.99 g/mol
• Exact Mass: 846.41
• IUPAC Name: methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCCC6)[nH]5)cc(c2-4)OC3)[nH]1)C1CCCC1
• InChI: InChI=1S/C46H54N8O8/c1-59-45(57)51-39(25-9-3-4-10-25)43(55)53-15-7-13-33(53)41-47-21-31(49-41)27-17-29-23-62-36-20-28(18-30-24-61-35(19-27)37(29)38(30)36)32-22-48-42(50-32)34-14-8-16-54(34)44(56)40(52-46(58)60-2)26-11-5-6-12-26/h17-22,25-26,33-34,39-40H,3-16,23-24H2,1-2H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t33-,34-,39-,40-/m0/s1
• InChIKey: MUHHEXCKCJEKCA-XFEDHCIASA-N
• XLogP: 7.08
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.99
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 67682853) is methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCCC6)[nH]5)cc(c2-4)OC3)[nH]1)C1CCCC1.

What is the InChIKey of methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is MUHHEXCKCJEKCA-XFEDHCIASA-N. The full InChI is InChI=1S/C46H54N8O8/c1-59-45(57)51-39(25-9-3-4-10-25)43(55)53-15-7-13-33(53)41-47-21-31(49-41)27-17-29-23-62-36-20-28(18-30-24-61-35(19-27)37(29)38(30)36)32-22-48-42(50-32)34-14-8-16-54(34)44(56)40(52-46(58)60-2)26-11-5-6-12-26/h17-22,25-26,33-34,39-40H,3-16,23-24H2,1-2H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t33-,34-,39-,40-/m0/s1.

What are the key properties of methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 846.99 g/mol, XLogP of 7.08, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 67682853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).