ethyl N-[5-[1-[2-[2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-oxoethyl]pyrrol-3-yl]-11-(2-imidazol-1-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate

C45H43N7O6 — CID 130318254

IUPACethyl N-[5-[1-[2-[2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-oxoethyl]pyrrol-3-yl]-11-(2-imidazol-1-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)N(C(=O)Cn1ccc(C3Cc4ccccc4N(C(=O)Cn4ccnc4)c4cc(NC(=O)OCC)ccc43)c1)c1ccccc1CC2
InChIInChI=1S/C45H43N7O6/c1-3-57-44(55)47-34-16-15-31-14-13-30-9-5-7-11-38(30)51(40(31)24-34)42(53)27-49-21-19-33(26-49)37-23-32-10-6-8-12-39(32)52(43(54)28-50-22-20-46-29-50)41-25-35(17-18-36(37)41)48-45(56)58-4-2/h5-12,15-22,24-26,29,37H,3-4,13-14,23,27-28H2,1-2H3,(H,47,55)(H,48,56)
InChIKeyWOAMDOLIRLYISR-UHFFFAOYSA-N
MW777.88 g/mol
LogP8.34
Rot. Bonds9

About ethyl N-[5-[1-[2-[2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-oxoethyl]pyrrol-3-yl]-11-(2-imidazol-1-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate

ethyl N-[5-[1-[2-[2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-oxoethyl]pyrrol-3-yl]-11-(2-imidazol-1-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate (PubChem CID 130318254) has the molecular formula C45H43N7O6 and a molecular weight of 777.88 g/mol. Its IUPAC name is ethyl N-[5-[1-[2-[2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-oxoethyl]pyrrol-3-yl]-11-(2-imidazol-1-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[5-[1-[2-[2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-oxoethyl]pyrrol-3-yl]-11-(2-imidazol-1-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
PubChem CID130318254
Molecular FormulaC45H43N7O6
Molecular Weight777.88 g/mol
Exact Mass777.33
IUPAC Nameethyl N-[5-[1-[2-[2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-oxoethyl]pyrrol-3-yl]-11-(2-imidazol-1-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)N(C(=O)Cn1ccc(C3Cc4ccccc4N(C(=O)Cn4ccnc4)c4cc(NC(=O)OCC)ccc43)c1)c1ccccc1CC2
InChIInChI=1S/C45H43N7O6/c1-3-57-44(55)47-34-16-15-31-14-13-30-9-5-7-11-38(30)51(40(31)24-34)42(53)27-49-21-19-33(26-49)37-23-32-10-6-8-12-39(32)52(43(54)28-50-22-20-46-29-50)41-25-35(17-18-36(37)41)48-45(56)58-4-2/h5-12,15-22,24-26,29,37H,3-4,13-14,23,27-28H2,1-2H3,(H,47,55)(H,48,56)
InChIKeyWOAMDOLIRLYISR-UHFFFAOYSA-N
XLogP8.34
TPSA140.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.88
LogP ≤ 58.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl N-[5-[1-[2-[2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-oxoethyl]pyrrol-3-yl]-11-(2-imidazol-1-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-[1-[2-[2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-oxoethyl]pyrrol-3-yl]-11-(2-imidazol-1-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The IUPAC name of ethyl N-[5-[1-[2-[2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-oxoethyl]pyrrol-3-yl]-11-(2-imidazol-1-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate (CID 130318254) is ethyl N-[5-[1-[2-[2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-oxoethyl]pyrrol-3-yl]-11-(2-imidazol-1-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate.
What is the SMILES notation for ethyl N-[5-[1-[2-[2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-oxoethyl]pyrrol-3-yl]-11-(2-imidazol-1-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The canonical SMILES for ethyl N-[5-[1-[2-[2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-oxoethyl]pyrrol-3-yl]-11-(2-imidazol-1-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate is CCOC(=O)Nc1ccc2c(c1)N(C(=O)Cn1ccc(C3Cc4ccccc4N(C(=O)Cn4ccnc4)c4cc(NC(=O)OCC)ccc43)c1)c1ccccc1CC2.
What is the InChIKey of ethyl N-[5-[1-[2-[2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-oxoethyl]pyrrol-3-yl]-11-(2-imidazol-1-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The InChIKey is WOAMDOLIRLYISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43N7O6/c1-3-57-44(55)47-34-16-15-31-14-13-30-9-5-7-11-38(30)51(40(31)24-34)42(53)27-49-21-19-33(26-49)37-23-32-10-6-8-12-39(32)52(43(54)28-50-22-20-46-29-50)41-25-35(17-18-36(37)41)48-45(56)58-4-2/h5-12,15-22,24-26,29,37H,3-4,13-14,23,27-28H2,1-2H3,(H,47,55)(H,48,56).
What are the key properties of ethyl N-[5-[1-[2-[2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-oxoethyl]pyrrol-3-yl]-11-(2-imidazol-1-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
ethyl N-[5-[1-[2-[2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-oxoethyl]pyrrol-3-yl]-11-(2-imidazol-1-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate has a molecular weight of 777.88 g/mol, XLogP of 8.34, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-[1-[2-[2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-oxoethyl]pyrrol-3-yl]-11-(2-imidazol-1-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate is sourced from PubChem (CID 130318254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).