methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(1R,3S,5R)-3-[7-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate

C50H52F4N8O6 — CID 46861733

IUPACmethyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(1R,3S,5R)-3-[7-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2ccc(C#Cc3ccc4c(ccc5[nH]c([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@@H](NC(=O)OC)C6CCC(F)(F)CC6)nc54)c3)cc2[nH]1)C1CCC(F)(F)CC1
InChIInChI=1S/C50H52F4N8O6/c1-67-47(65)59-40(27-11-15-49(51,52)16-12-27)45(63)61-36-21-30(36)23-38(61)43-55-33-9-6-26(20-35(33)57-43)4-3-25-5-8-32-29(19-25)7-10-34-42(32)58-44(56-34)39-24-31-22-37(31)62(39)46(64)41(60-48(66)68-2)28-13-17-50(53,54)18-14-28/h5-10,19-20,27-28,30-31,36-41H,11-18,21-24H2,1-2H3,(H,55,57)(H,56,58)(H,59,65)(H,60,66)/t30-,31-,36-,37-,38+,39+,40+,41+/m1/s1
InChIKeyXCVAZESNXQSTST-ZRAJIMCZSA-N
MW937.01 g/mol
LogP8.42
Rot. Bonds8

About methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(1R,3S,5R)-3-[7-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate

methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(1R,3S,5R)-3-[7-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate (PubChem CID 46861733) has the molecular formula C50H52F4N8O6 and a molecular weight of 937.01 g/mol. Its IUPAC name is methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(1R,3S,5R)-3-[7-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(1R,3S,5R)-3-[7-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate
PubChem CID46861733
Molecular FormulaC50H52F4N8O6
Molecular Weight937.01 g/mol
Exact Mass936.39
IUPAC Namemethyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(1R,3S,5R)-3-[7-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2ccc(C#Cc3ccc4c(ccc5[nH]c([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@@H](NC(=O)OC)C6CCC(F)(F)CC6)nc54)c3)cc2[nH]1)C1CCC(F)(F)CC1
InChIInChI=1S/C50H52F4N8O6/c1-67-47(65)59-40(27-11-15-49(51,52)16-12-27)45(63)61-36-21-30(36)23-38(61)43-55-33-9-6-26(20-35(33)57-43)4-3-25-5-8-32-29(19-25)7-10-34-42(32)58-44(56-34)39-24-31-22-37(31)62(39)46(64)41(60-48(66)68-2)28-13-17-50(53,54)18-14-28/h5-10,19-20,27-28,30-31,36-41H,11-18,21-24H2,1-2H3,(H,55,57)(H,56,58)(H,59,65)(H,60,66)/t30-,31-,36-,37-,38+,39+,40+,41+/m1/s1
InChIKeyXCVAZESNXQSTST-ZRAJIMCZSA-N
XLogP8.42
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.01
LogP ≤ 58.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(1R,3S,5R)-3-[7-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(1R,3S,5R)-3-[7-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(1R,3S,5R)-3-[7-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate (CID 46861733) is methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(1R,3S,5R)-3-[7-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(1R,3S,5R)-3-[7-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(1R,3S,5R)-3-[7-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2ccc(C#Cc3ccc4c(ccc5[nH]c([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@@H](NC(=O)OC)C6CCC(F)(F)CC6)nc54)c3)cc2[nH]1)C1CCC(F)(F)CC1.
What is the InChIKey of methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(1R,3S,5R)-3-[7-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate?
The InChIKey is XCVAZESNXQSTST-ZRAJIMCZSA-N. The full InChI is InChI=1S/C50H52F4N8O6/c1-67-47(65)59-40(27-11-15-49(51,52)16-12-27)45(63)61-36-21-30(36)23-38(61)43-55-33-9-6-26(20-35(33)57-43)4-3-25-5-8-32-29(19-25)7-10-34-42(32)58-44(56-34)39-24-31-22-37(31)62(39)46(64)41(60-48(66)68-2)28-13-17-50(53,54)18-14-28/h5-10,19-20,27-28,30-31,36-41H,11-18,21-24H2,1-2H3,(H,55,57)(H,56,58)(H,59,65)(H,60,66)/t30-,31-,36-,37-,38+,39+,40+,41+/m1/s1.
What are the key properties of methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(1R,3S,5R)-3-[7-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate?
methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(1R,3S,5R)-3-[7-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate has a molecular weight of 937.01 g/mol, XLogP of 8.42, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(1R,3S,5R)-3-[7-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 46861733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).