methyl N-[(2S)-1-[(2S)-2-[7-[(2S,8S)-7,10-dioxo-8-propan-2-yl-11,18-dioxa-6,9,27,28-tetrazatetracyclo[23.2.1.02,6.019,24]octacosa-1(27),19(24),20,22,25-pentaen-21-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C47H58N8O7 — CID 127048904

About methyl N-[(2S)-1-[(2S)-2-[7-[(2S,8S)-7,10-dioxo-8-propan-2-yl-11,18-dioxa-6,9,27,28-tetrazatetracyclo[23.2.1.02,6.019,24]octacosa-1(27),19(24),20,22,25-pentaen-21-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[7-[(2S,8S)-7,10-dioxo-8-propan-2-yl-11,18-dioxa-6,9,27,28-tetrazatetracyclo[23.2.1.02,6.019,24]octacosa-1(27),19(24),20,22,25-pentaen-21-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 127048904) has the molecular formula C47H58N8O7 and a molecular weight of 847.03 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[7-[(2S,8S)-7,10-dioxo-8-propan-2-yl-11,18-dioxa-6,9,27,28-tetrazatetracyclo[23.2.1.02,6.019,24]octacosa-1(27),19(24),20,22,25-pentaen-21-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[7-[(2S,8S)-7,10-dioxo-8-propan-2-yl-11,18-dioxa-6,9,27,28-tetrazatetracyclo[23.2.1.02,6.019,24]octacosa-1(27),19(24),20,22,25-pentaen-21-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 127048904
• Molecular Formula: C47H58N8O7
• Molecular Weight: 847.03 g/mol
• Exact Mass: 846.44
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[7-[(2S,8S)-7,10-dioxo-8-propan-2-yl-11,18-dioxa-6,9,27,28-tetrazatetracyclo[23.2.1.02,6.019,24]octacosa-1(27),19(24),20,22,25-pentaen-21-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc5c(c4)OCCCCCCOC(=O)N[C@@H](C(C)C)C(=O)N4CCC[C@H]4c4ncc-5[nH]4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C47H58N8O7/c1-27(2)39(52-46(58)60-5)44(56)55-21-11-13-37(55)43-49-34-19-16-31-24-29(14-17-32(31)41(34)51-43)30-15-18-33-35-26-48-42(50-35)36-12-10-20-54(36)45(57)40(28(3)4)53-47(59)62-23-9-7-6-8-22-61-38(33)25-30/h14-19,24-28,36-37,39-40H,6-13,20-23H2,1-5H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t36-,37-,39-,40-/m0/s1
• InChIKey: ONHJYMFIFUQFEP-HZWDEHNZSA-N
• XLogP: 8.18
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.03
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[(2S,8S)-7,10-dioxo-8-propan-2-yl-11,18-dioxa-6,9,27,28-tetrazatetracyclo[23.2.1.02,6.019,24]octacosa-1(27),19(24),20,22,25-pentaen-21-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[(2S,8S)-7,10-dioxo-8-propan-2-yl-11,18-dioxa-6,9,27,28-tetrazatetracyclo[23.2.1.02,6.019,24]octacosa-1(27),19(24),20,22,25-pentaen-21-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 127048904) is methyl N-[(2S)-1-[(2S)-2-[7-[(2S,8S)-7,10-dioxo-8-propan-2-yl-11,18-dioxa-6,9,27,28-tetrazatetracyclo[23.2.1.02,6.019,24]octacosa-1(27),19(24),20,22,25-pentaen-21-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[7-[(2S,8S)-7,10-dioxo-8-propan-2-yl-11,18-dioxa-6,9,27,28-tetrazatetracyclo[23.2.1.02,6.019,24]octacosa-1(27),19(24),20,22,25-pentaen-21-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[7-[(2S,8S)-7,10-dioxo-8-propan-2-yl-11,18-dioxa-6,9,27,28-tetrazatetracyclo[23.2.1.02,6.019,24]octacosa-1(27),19(24),20,22,25-pentaen-21-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc5c(c4)OCCCCCCOC(=O)N[C@@H](C(C)C)C(=O)N4CCC[C@H]4c4ncc-5[nH]4)ccc32)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[7-[(2S,8S)-7,10-dioxo-8-propan-2-yl-11,18-dioxa-6,9,27,28-tetrazatetracyclo[23.2.1.02,6.019,24]octacosa-1(27),19(24),20,22,25-pentaen-21-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ONHJYMFIFUQFEP-HZWDEHNZSA-N. The full InChI is InChI=1S/C47H58N8O7/c1-27(2)39(52-46(58)60-5)44(56)55-21-11-13-37(55)43-49-34-19-16-31-24-29(14-17-32(31)41(34)51-43)30-15-18-33-35-26-48-42(50-35)36-12-10-20-54(36)45(57)40(28(3)4)53-47(59)62-23-9-7-6-8-22-61-38(33)25-30/h14-19,24-28,36-37,39-40H,6-13,20-23H2,1-5H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t36-,37-,39-,40-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[7-[(2S,8S)-7,10-dioxo-8-propan-2-yl-11,18-dioxa-6,9,27,28-tetrazatetracyclo[23.2.1.02,6.019,24]octacosa-1(27),19(24),20,22,25-pentaen-21-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[7-[(2S,8S)-7,10-dioxo-8-propan-2-yl-11,18-dioxa-6,9,27,28-tetrazatetracyclo[23.2.1.02,6.019,24]octacosa-1(27),19(24),20,22,25-pentaen-21-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 847.03 g/mol, XLogP of 8.18, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[7-[(2S,8S)-7,10-dioxo-8-propan-2-yl-11,18-dioxa-6,9,27,28-tetrazatetracyclo[23.2.1.02,6.019,24]octacosa-1(27),19(24),20,22,25-pentaen-21-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 127048904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).