ethyl N-[(1R)-2-[3-[[3-[8-[3-[[2-[2-(ethoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate

C64H72N6O8 — CID 155715841

IUPACethyl N-[(1R)-2-[3-[[3-[8-[3-[[2-[2-(ethoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCCOC(=O)NC(C(=O)N1C2CCC(C2)C1C(=O)Nc1cccc(-c2c3c(c(-c4cccc(NC(=O)C5C6CCC(C6)N5C(=O)[C@H](NC(=O)OCC)c5ccccc5)c4)c4c2C(C)(C)CC4)C(C)(C)CC3)c1)c1ccccc1
InChIInChI=1S/C64H72N6O8/c1-7-77-61(75)67-53(37-17-11-9-12-18-37)59(73)69-45-27-25-41(35-45)55(69)57(71)65-43-23-15-21-39(33-43)49-47-29-31-64(5,6)52(47)50(48-30-32-63(3,4)51(48)49)40-22-16-24-44(34-40)66-58(72)56-42-26-28-46(36-42)70(56)60(74)54(68-62(76)78-8-2)38-19-13-10-14-20-38/h9-24,33-34,41-42,45-46,53-56H,7-8,25-32,35-36H2,1-6H3,(H,65,71)(H,66,72)(H,67,75)(H,68,76)/t41?,42?,45?,46?,53-,54?,55?,56?/m1/s1
InChIKeyKWPJFDBWCUSFFF-FXCCIDMZSA-N
MW1053.31 g/mol
LogP11.08
Rot. Bonds14

About ethyl N-[(1R)-2-[3-[[3-[8-[3-[[2-[2-(ethoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate

ethyl N-[(1R)-2-[3-[[3-[8-[3-[[2-[2-(ethoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 155715841) has the molecular formula C64H72N6O8 and a molecular weight of 1053.31 g/mol. Its IUPAC name is ethyl N-[(1R)-2-[3-[[3-[8-[3-[[2-[2-(ethoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1R)-2-[3-[[3-[8-[3-[[2-[2-(ethoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID155715841
Molecular FormulaC64H72N6O8
Molecular Weight1053.31 g/mol
Exact Mass1052.54
IUPAC Nameethyl N-[(1R)-2-[3-[[3-[8-[3-[[2-[2-(ethoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCCOC(=O)NC(C(=O)N1C2CCC(C2)C1C(=O)Nc1cccc(-c2c3c(c(-c4cccc(NC(=O)C5C6CCC(C6)N5C(=O)[C@H](NC(=O)OCC)c5ccccc5)c4)c4c2C(C)(C)CC4)C(C)(C)CC3)c1)c1ccccc1
InChIInChI=1S/C64H72N6O8/c1-7-77-61(75)67-53(37-17-11-9-12-18-37)59(73)69-45-27-25-41(35-45)55(69)57(71)65-43-23-15-21-39(33-43)49-47-29-31-64(5,6)52(47)50(48-30-32-63(3,4)51(48)49)40-22-16-24-44(34-40)66-58(72)56-42-26-28-46(36-42)70(56)60(74)54(68-62(76)78-8-2)38-19-13-10-14-20-38/h9-24,33-34,41-42,45-46,53-56H,7-8,25-32,35-36H2,1-6H3,(H,65,71)(H,66,72)(H,67,75)(H,68,76)/t41?,42?,45?,46?,53-,54?,55?,56?/m1/s1
InChIKeyKWPJFDBWCUSFFF-FXCCIDMZSA-N
XLogP11.08
TPSA175.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.31
LogP ≤ 511.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze ethyl N-[(1R)-2-[3-[[3-[8-[3-[[2-[2-(ethoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1R)-2-[3-[[3-[8-[3-[[2-[2-(ethoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of ethyl N-[(1R)-2-[3-[[3-[8-[3-[[2-[2-(ethoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate (CID 155715841) is ethyl N-[(1R)-2-[3-[[3-[8-[3-[[2-[2-(ethoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for ethyl N-[(1R)-2-[3-[[3-[8-[3-[[2-[2-(ethoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for ethyl N-[(1R)-2-[3-[[3-[8-[3-[[2-[2-(ethoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate is CCOC(=O)NC(C(=O)N1C2CCC(C2)C1C(=O)Nc1cccc(-c2c3c(c(-c4cccc(NC(=O)C5C6CCC(C6)N5C(=O)[C@H](NC(=O)OCC)c5ccccc5)c4)c4c2C(C)(C)CC4)C(C)(C)CC3)c1)c1ccccc1.
What is the InChIKey of ethyl N-[(1R)-2-[3-[[3-[8-[3-[[2-[2-(ethoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is KWPJFDBWCUSFFF-FXCCIDMZSA-N. The full InChI is InChI=1S/C64H72N6O8/c1-7-77-61(75)67-53(37-17-11-9-12-18-37)59(73)69-45-27-25-41(35-45)55(69)57(71)65-43-23-15-21-39(33-43)49-47-29-31-64(5,6)52(47)50(48-30-32-63(3,4)51(48)49)40-22-16-24-44(34-40)66-58(72)56-42-26-28-46(36-42)70(56)60(74)54(68-62(76)78-8-2)38-19-13-10-14-20-38/h9-24,33-34,41-42,45-46,53-56H,7-8,25-32,35-36H2,1-6H3,(H,65,71)(H,66,72)(H,67,75)(H,68,76)/t41?,42?,45?,46?,53-,54?,55?,56?/m1/s1.
What are the key properties of ethyl N-[(1R)-2-[3-[[3-[8-[3-[[2-[2-(ethoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate?
ethyl N-[(1R)-2-[3-[[3-[8-[3-[[2-[2-(ethoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 1053.31 g/mol, XLogP of 11.08, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1R)-2-[3-[[3-[8-[3-[[2-[2-(ethoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 155715841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).