methyl N-[(1R)-2-[(3S)-3-[5-[2-fluoro-4-[2-[(1R,3S,5R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate

C50H47FN8O6 — CID 70985869

IUPACmethyl N-[(1R)-2-[(3S)-3-[5-[2-fluoro-4-[2-[(1R,3S,5R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1C2CC2C[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)CCc3[nH]c([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@H](NC(=O)OC)c5ccccc5)nc3-4)cc2F)[nH]1)c1ccccc1
InChIInChI=1S/C50H47FN8O6/c1-64-49(62)56-42(26-9-5-3-6-10-26)47(60)58-38-21-31(38)23-40(58)45-52-25-37(54-45)34-17-14-29(20-35(34)51)28-13-16-33-30(19-28)15-18-36-44(33)55-46(53-36)41-24-32-22-39(32)59(41)48(61)43(57-50(63)65-2)27-11-7-4-8-12-27/h3-14,16-17,19-20,25,31-32,38-43H,15,18,21-24H2,1-2H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63)/t31?,32-,38?,39-,40+,41+,42-,43-/m1/s1
InChIKeyHZCBGHDYGUEJRF-ZGPWIBAUSA-N
MW874.97 g/mol
LogP7.89
Rot. Bonds10

About methyl N-[(1R)-2-[(3S)-3-[5-[2-fluoro-4-[2-[(1R,3S,5R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(3S)-3-[5-[2-fluoro-4-[2-[(1R,3S,5R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 70985869) has the molecular formula C50H47FN8O6 and a molecular weight of 874.97 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(3S)-3-[5-[2-fluoro-4-[2-[(1R,3S,5R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[(3S)-3-[5-[2-fluoro-4-[2-[(1R,3S,5R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID70985869
Molecular FormulaC50H47FN8O6
Molecular Weight874.97 g/mol
Exact Mass874.36
IUPAC Namemethyl N-[(1R)-2-[(3S)-3-[5-[2-fluoro-4-[2-[(1R,3S,5R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1C2CC2C[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)CCc3[nH]c([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@H](NC(=O)OC)c5ccccc5)nc3-4)cc2F)[nH]1)c1ccccc1
InChIInChI=1S/C50H47FN8O6/c1-64-49(62)56-42(26-9-5-3-6-10-26)47(60)58-38-21-31(38)23-40(58)45-52-25-37(54-45)34-17-14-29(20-35(34)51)28-13-16-33-30(19-28)15-18-36-44(33)55-46(53-36)41-24-32-22-39(32)59(41)48(61)43(57-50(63)65-2)27-11-7-4-8-12-27/h3-14,16-17,19-20,25,31-32,38-43H,15,18,21-24H2,1-2H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63)/t31?,32-,38?,39-,40+,41+,42-,43-/m1/s1
InChIKeyHZCBGHDYGUEJRF-ZGPWIBAUSA-N
XLogP7.89
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.97
LogP ≤ 57.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(1R)-2-[(3S)-3-[5-[2-fluoro-4-[2-[(1R,3S,5R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(3S)-3-[5-[2-fluoro-4-[2-[(1R,3S,5R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[(3S)-3-[5-[2-fluoro-4-[2-[(1R,3S,5R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate (CID 70985869) is methyl N-[(1R)-2-[(3S)-3-[5-[2-fluoro-4-[2-[(1R,3S,5R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-[(3S)-3-[5-[2-fluoro-4-[2-[(1R,3S,5R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[(3S)-3-[5-[2-fluoro-4-[2-[(1R,3S,5R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1C2CC2C[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)CCc3[nH]c([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@H](NC(=O)OC)c5ccccc5)nc3-4)cc2F)[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-[(3S)-3-[5-[2-fluoro-4-[2-[(1R,3S,5R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is HZCBGHDYGUEJRF-ZGPWIBAUSA-N. The full InChI is InChI=1S/C50H47FN8O6/c1-64-49(62)56-42(26-9-5-3-6-10-26)47(60)58-38-21-31(38)23-40(58)45-52-25-37(54-45)34-17-14-29(20-35(34)51)28-13-16-33-30(19-28)15-18-36-44(33)55-46(53-36)41-24-32-22-39(32)59(41)48(61)43(57-50(63)65-2)27-11-7-4-8-12-27/h3-14,16-17,19-20,25,31-32,38-43H,15,18,21-24H2,1-2H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63)/t31?,32-,38?,39-,40+,41+,42-,43-/m1/s1.
What are the key properties of methyl N-[(1R)-2-[(3S)-3-[5-[2-fluoro-4-[2-[(1R,3S,5R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1R)-2-[(3S)-3-[5-[2-fluoro-4-[2-[(1R,3S,5R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 874.97 g/mol, XLogP of 7.89, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[(3S)-3-[5-[2-fluoro-4-[2-[(1R,3S,5R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 70985869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).