[(2S)-1-[(1R,3S,5R)-3-[5-[6-[4-[5-chloro-2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

C45H50ClN9O6 — CID 66982062

IUPAC[(2S)-1-[(1R,3S,5R)-3-[5-[6-[4-[5-chloro-2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H]2C[C@H]2C[C@H]1c1nc(-c2ccc(-c3ccc4nc(-c5cnc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]5)ccc4c3)cc2)c(Cl)[nH]1)C(C)C
InChIInChI=1S/C45H50ClN9O6/c1-21(2)36(51-44(58)61-6)42(56)54-32-16-28(32)19-35(54)41-50-37(39(46)52-41)24-9-7-23(8-10-24)25-11-13-29-26(15-25)12-14-30(48-29)31-20-47-40(49-31)34-18-27-17-33(27)55(34)43(57)38(22(3)4)53(5)45(59)60/h7-15,20-22,27-28,32-36,38H,16-19H2,1-6H3,(H,47,49)(H,50,52)(H,51,58)(H,59,60)/t27-,28+,32-,33-,34+,35+,36+,38+/m1/s1
InChIKeyOXCCMYQEDQGWTG-AAJWOAEDSA-N
MW848.40 g/mol
LogP7.67
Rot. Bonds11

About [(2S)-1-[(1R,3S,5R)-3-[5-[6-[4-[5-chloro-2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

[(2S)-1-[(1R,3S,5R)-3-[5-[6-[4-[5-chloro-2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 66982062) has the molecular formula C45H50ClN9O6 and a molecular weight of 848.40 g/mol. Its IUPAC name is [(2S)-1-[(1R,3S,5R)-3-[5-[6-[4-[5-chloro-2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-[(1R,3S,5R)-3-[5-[6-[4-[5-chloro-2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
PubChem CID66982062
Molecular FormulaC45H50ClN9O6
Molecular Weight848.40 g/mol
Exact Mass847.36
IUPAC Name[(2S)-1-[(1R,3S,5R)-3-[5-[6-[4-[5-chloro-2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H]2C[C@H]2C[C@H]1c1nc(-c2ccc(-c3ccc4nc(-c5cnc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]5)ccc4c3)cc2)c(Cl)[nH]1)C(C)C
InChIInChI=1S/C45H50ClN9O6/c1-21(2)36(51-44(58)61-6)42(56)54-32-16-28(32)19-35(54)41-50-37(39(46)52-41)24-9-7-23(8-10-24)25-11-13-29-26(15-25)12-14-30(48-29)31-20-47-40(49-31)34-18-27-17-33(27)55(34)43(57)38(22(3)4)53(5)45(59)60/h7-15,20-22,27-28,32-36,38H,16-19H2,1-6H3,(H,47,49)(H,50,52)(H,51,58)(H,59,60)/t27-,28+,32-,33-,34+,35+,36+,38+/m1/s1
InChIKeyOXCCMYQEDQGWTG-AAJWOAEDSA-N
XLogP7.67
TPSA189.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.40
LogP ≤ 57.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(2S)-1-[(1R,3S,5R)-3-[5-[6-[4-[5-chloro-2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1R,3S,5R)-3-[5-[6-[4-[5-chloro-2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
The IUPAC name of [(2S)-1-[(1R,3S,5R)-3-[5-[6-[4-[5-chloro-2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 66982062) is [(2S)-1-[(1R,3S,5R)-3-[5-[6-[4-[5-chloro-2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [(2S)-1-[(1R,3S,5R)-3-[5-[6-[4-[5-chloro-2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
The canonical SMILES for [(2S)-1-[(1R,3S,5R)-3-[5-[6-[4-[5-chloro-2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@H]2C[C@H]1c1nc(-c2ccc(-c3ccc4nc(-c5cnc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]5)ccc4c3)cc2)c(Cl)[nH]1)C(C)C.
What is the InChIKey of [(2S)-1-[(1R,3S,5R)-3-[5-[6-[4-[5-chloro-2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
The InChIKey is OXCCMYQEDQGWTG-AAJWOAEDSA-N. The full InChI is InChI=1S/C45H50ClN9O6/c1-21(2)36(51-44(58)61-6)42(56)54-32-16-28(32)19-35(54)41-50-37(39(46)52-41)24-9-7-23(8-10-24)25-11-13-29-26(15-25)12-14-30(48-29)31-20-47-40(49-31)34-18-27-17-33(27)55(34)43(57)38(22(3)4)53(5)45(59)60/h7-15,20-22,27-28,32-36,38H,16-19H2,1-6H3,(H,47,49)(H,50,52)(H,51,58)(H,59,60)/t27-,28+,32-,33-,34+,35+,36+,38+/m1/s1.
What are the key properties of [(2S)-1-[(1R,3S,5R)-3-[5-[6-[4-[5-chloro-2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
[(2S)-1-[(1R,3S,5R)-3-[5-[6-[4-[5-chloro-2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 848.40 g/mol, XLogP of 7.67, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(1R,3S,5R)-3-[5-[6-[4-[5-chloro-2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 66982062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).