methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[4-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C48H54ClF2N7O7 — CID 58519296

IUPACmethyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[4-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4nc([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@@H](NC(=O)OC)C5CCC(F)(F)CC5)[nH]c4Cl)cc3)cc2)C1)C1CCOCC1
InChIInChI=1S/C48H54ClF2N7O7/c1-63-46(61)54-40(29-11-15-48(50,51)16-12-29)45(60)58-36-21-32(36)23-38(58)43-53-39(42(49)56-43)28-9-7-26(8-10-28)25-3-5-27(6-4-25)33-19-34(52-24-33)37-22-31-20-35(31)57(37)44(59)41(55-47(62)64-2)30-13-17-65-18-14-30/h3-10,24,29-32,35-38,40-41H,11-23H2,1-2H3,(H,53,56)(H,54,61)(H,55,62)/t31-,32-,35-,36-,37+,38+,40+,41+/m1/s1
InChIKeyPEBSNSMXLWKTGG-SKKCVYTESA-N
MW914.45 g/mol
LogP7.94
Rot. Bonds11

About methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[4-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[4-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 58519296) has the molecular formula C48H54ClF2N7O7 and a molecular weight of 914.45 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[4-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[4-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
PubChem CID58519296
Molecular FormulaC48H54ClF2N7O7
Molecular Weight914.45 g/mol
Exact Mass913.37
IUPAC Namemethyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[4-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4nc([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@@H](NC(=O)OC)C5CCC(F)(F)CC5)[nH]c4Cl)cc3)cc2)C1)C1CCOCC1
InChIInChI=1S/C48H54ClF2N7O7/c1-63-46(61)54-40(29-11-15-48(50,51)16-12-29)45(60)58-36-21-32(36)23-38(58)43-53-39(42(49)56-43)28-9-7-26(8-10-28)25-3-5-27(6-4-25)33-19-34(52-24-33)37-22-31-20-35(31)57(37)44(59)41(55-47(62)64-2)30-13-17-65-18-14-30/h3-10,24,29-32,35-38,40-41H,11-23H2,1-2H3,(H,53,56)(H,54,61)(H,55,62)/t31-,32-,35-,36-,37+,38+,40+,41+/m1/s1
InChIKeyPEBSNSMXLWKTGG-SKKCVYTESA-N
XLogP7.94
TPSA167.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.45
LogP ≤ 57.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[4-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate with MolForge

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Related Compounds

methyl N-[(1S)-2-[(2S,5S)-2-[4-[4-[4-[5-chloro-2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 58519337
methyl N-[(2S)-1-[(1R,3S)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate
CID 129022579
methyl N-[(1S)-2-[(3R,5S)-5-[5-chloro-4-[4-[6-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 121257228
methyl N-[(1S)-2-[(1R,5R)-3-[5-chloro-4-[6-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 118234245
[(1S)-2-[(1R,3S)-3-[5-chloro-4-[6-[4-[5-chloro-2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]quinolin-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid
CID 122420776
methyl N-[(1S)-2-[(1R,3S,5R)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(1S)-2-cyclopropyl-1-[[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]amino]ethyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 129022669
methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[4-[(1R,2S)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclopropyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 58209514
methyl N-[(1S)-2-[(2S,5S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 53252430
methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[6-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 58498921
methyl N-[(1S)-2-[(2S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 139299193
methyl N-[2-[3-[4-[4-[4-[2-(2-azabicyclo[3.1.0]hexan-3-yl)-5-chloro-1H-imidazol-4-yl]phenyl]phenyl]-5-chloro-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 123759441
methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[5-chloro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58519258

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[4-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[4-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 58519296) is methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[4-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[4-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[4-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4nc([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@@H](NC(=O)OC)C5CCC(F)(F)CC5)[nH]c4Cl)cc3)cc2)C1)C1CCOCC1.
What is the InChIKey of methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[4-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The InChIKey is PEBSNSMXLWKTGG-SKKCVYTESA-N. The full InChI is InChI=1S/C48H54ClF2N7O7/c1-63-46(61)54-40(29-11-15-48(50,51)16-12-29)45(60)58-36-21-32(36)23-38(58)43-53-39(42(49)56-43)28-9-7-26(8-10-28)25-3-5-27(6-4-25)33-19-34(52-24-33)37-22-31-20-35(31)57(37)44(59)41(55-47(62)64-2)30-13-17-65-18-14-30/h3-10,24,29-32,35-38,40-41H,11-23H2,1-2H3,(H,53,56)(H,54,61)(H,55,62)/t31-,32-,35-,36-,37+,38+,40+,41+/m1/s1.
What are the key properties of methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[4-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[4-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 914.45 g/mol, XLogP of 7.94, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[4-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 58519296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).