methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,10E,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadec-10-en-16-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C47H56N8O7 — CID 127052853

IUPACmethyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,10E,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadec-10-en-16-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6C[C@@H]7CN6C(=O)[C@H](C(C)C)NC(=O)OCCC/C=C\CO7)[nH]5)cc4)ccc32)[nH]1)C(C)C
InChIInChI=1S/C47H56N8O7/c1-27(2)39(52-46(58)60-5)44(56)54-20-10-11-37(54)43-49-35-19-17-32-23-31(16-18-34(32)41(35)51-43)29-12-14-30(15-13-29)36-25-48-42(50-36)38-24-33-26-55(38)45(57)40(28(3)4)53-47(59)62-22-9-7-6-8-21-61-33/h6,8,12-19,23,25,27-28,33,37-40H,7,9-11,20-22,24,26H2,1-5H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/b8-6-/t33-,37+,38+,39+,40+/m1/s1
InChIKeyRKBPUMYHWWZKSP-LQJPPIKNSA-N
MW845.01 g/mol
LogP7.58
Rot. Bonds8

About methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,10E,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadec-10-en-16-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,10E,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadec-10-en-16-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 127052853) has the molecular formula C47H56N8O7 and a molecular weight of 845.01 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,10E,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadec-10-en-16-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,10E,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadec-10-en-16-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID127052853
Molecular FormulaC47H56N8O7
Molecular Weight845.01 g/mol
Exact Mass844.43
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,10E,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadec-10-en-16-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6C[C@@H]7CN6C(=O)[C@H](C(C)C)NC(=O)OCCC/C=C\CO7)[nH]5)cc4)ccc32)[nH]1)C(C)C
InChIInChI=1S/C47H56N8O7/c1-27(2)39(52-46(58)60-5)44(56)54-20-10-11-37(54)43-49-35-19-17-32-23-31(16-18-34(32)41(35)51-43)29-12-14-30(15-13-29)36-25-48-42(50-36)38-24-33-26-55(38)45(57)40(28(3)4)53-47(59)62-22-9-7-6-8-21-61-33/h6,8,12-19,23,25,27-28,33,37-40H,7,9-11,20-22,24,26H2,1-5H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/b8-6-/t33-,37+,38+,39+,40+/m1/s1
InChIKeyRKBPUMYHWWZKSP-LQJPPIKNSA-N
XLogP7.58
TPSA183.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.01
LogP ≤ 57.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,10E,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadec-10-en-16-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,10E,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadec-10-en-16-yl]-1H-imidazol-5-yl]phenyl]-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-[4-[2-[(3S,10E,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadec-10-en-16-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 127052853) is methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,10E,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadec-10-en-16-yl]-1H-imidazol-5-yl]phenyl]-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-[4-[2-[(3S,10E,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadec-10-en-16-yl]-1H-imidazol-5-yl]phenyl]-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-[4-[2-[(3S,10E,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadec-10-en-16-yl]-1H-imidazol-5-yl]phenyl]-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(-c4ccc(-c5cnc([C@@H]6C[C@@H]7CN6C(=O)[C@H](C(C)C)NC(=O)OCCC/C=C\CO7)[nH]5)cc4)ccc32)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,10E,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadec-10-en-16-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is RKBPUMYHWWZKSP-LQJPPIKNSA-N. The full InChI is InChI=1S/C47H56N8O7/c1-27(2)39(52-46(58)60-5)44(56)54-20-10-11-37(54)43-49-35-19-17-32-23-31(16-18-34(32)41(35)51-43)29-12-14-30(15-13-29)36-25-48-42(50-36)38-24-33-26-55(38)45(57)40(28(3)4)53-47(59)62-22-9-7-6-8-21-61-33/h6,8,12-19,23,25,27-28,33,37-40H,7,9-11,20-22,24,26H2,1-5H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/b8-6-/t33-,37+,38+,39+,40+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,10E,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadec-10-en-16-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,10E,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadec-10-en-16-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 845.01 g/mol, XLogP of 7.58, 8 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-[4-[2-[(3S,10E,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadec-10-en-16-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 127052853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).