(1R,2S,5R)-3-[(2S)-2-[[5-bromo-4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]-5-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-3-azabicyclo[3.1.0]hexane-2-carboxamide

C31H30Br2ClN5O4S — CID 163553385

IUPAC(1R,2S,5R)-3-[(2S)-2-[[5-bromo-4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]-5-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCOc1cnc(O[C@]23C[C@@H]2[C@@H](C(N)=O)N(C(=O)[C@@H](Nc2nc(-c4ccc(Br)cc4)c(Br)s2)C(C)(C)C)C3)c2cc(Cl)ccc12
InChIInChI=1S/C31H30Br2ClN5O4S/c1-30(2,3)24(38-29-37-22(25(33)44-29)15-5-7-16(32)8-6-15)28(41)39-14-31(12-20(31)23(39)26(35)40)43-27-19-11-17(34)9-10-18(19)21(42-4)13-36-27/h5-11,13,20,23-24H,12,14H2,1-4H3,(H2,35,40)(H,37,38)/t20-,23+,24-,31+/m1/s1
InChIKeyFKZFAKIZCQQSLM-DMKJCWMLSA-N
MW763.94 g/mol
LogP6.91
Rot. Bonds8

About (1R,2S,5R)-3-[(2S)-2-[[5-bromo-4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]-5-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5R)-3-[(2S)-2-[[5-bromo-4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]-5-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 163553385) has the molecular formula C31H30Br2ClN5O4S and a molecular weight of 763.94 g/mol. Its IUPAC name is (1R,2S,5R)-3-[(2S)-2-[[5-bromo-4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]-5-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5R)-3-[(2S)-2-[[5-bromo-4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]-5-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID163553385
Molecular FormulaC31H30Br2ClN5O4S
Molecular Weight763.94 g/mol
Exact Mass761.01
IUPAC Name(1R,2S,5R)-3-[(2S)-2-[[5-bromo-4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]-5-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCOc1cnc(O[C@]23C[C@@H]2[C@@H](C(N)=O)N(C(=O)[C@@H](Nc2nc(-c4ccc(Br)cc4)c(Br)s2)C(C)(C)C)C3)c2cc(Cl)ccc12
InChIInChI=1S/C31H30Br2ClN5O4S/c1-30(2,3)24(38-29-37-22(25(33)44-29)15-5-7-16(32)8-6-15)28(41)39-14-31(12-20(31)23(39)26(35)40)43-27-19-11-17(34)9-10-18(19)21(42-4)13-36-27/h5-11,13,20,23-24H,12,14H2,1-4H3,(H2,35,40)(H,37,38)/t20-,23+,24-,31+/m1/s1
InChIKeyFKZFAKIZCQQSLM-DMKJCWMLSA-N
XLogP6.91
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.94
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,2S,5R)-3-[(2S)-2-[[5-bromo-4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]-5-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

(2S)-1-[(2R,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-2-methylpyrrolidin-1-yl]-2-[[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutan-1-one
CID 143879839
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 163863629
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 89132487
(2S,4R)-1-[(2S)-2-(4-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide
CID 70863642
[1-[2-carbamoyl-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 123867764
(2S,4R)-1-[2-(carbamothioylamino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-(2,2-difluoroethyl)cyclopropyl]pyrrolidine-2-carboxamide
CID 87334023
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(4-sulfamoylanilino)butanoyl]pyrrolidine-2-carboxamide
CID 59423492
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 162334050
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[2-(3-cyanoanilino)-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]pyrrolidine-2-carboxamide
CID 89042941
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-[(4,6-dimethyl-2-pyridinyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 59423471
sodium;trans-(1R,2S)-1-[[(2S,3S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-1-[[(2S,3S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydroxide
CID 159639534
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-(3-fluoroanilino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 59423450

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-3-[(2S)-2-[[5-bromo-4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]-5-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5R)-3-[(2S)-2-[[5-bromo-4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]-5-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 163553385) is (1R,2S,5R)-3-[(2S)-2-[[5-bromo-4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]-5-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5R)-3-[(2S)-2-[[5-bromo-4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]-5-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5R)-3-[(2S)-2-[[5-bromo-4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]-5-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-3-azabicyclo[3.1.0]hexane-2-carboxamide is COc1cnc(O[C@]23C[C@@H]2[C@@H](C(N)=O)N(C(=O)[C@@H](Nc2nc(-c4ccc(Br)cc4)c(Br)s2)C(C)(C)C)C3)c2cc(Cl)ccc12.
What is the InChIKey of (1R,2S,5R)-3-[(2S)-2-[[5-bromo-4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]-5-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is FKZFAKIZCQQSLM-DMKJCWMLSA-N. The full InChI is InChI=1S/C31H30Br2ClN5O4S/c1-30(2,3)24(38-29-37-22(25(33)44-29)15-5-7-16(32)8-6-15)28(41)39-14-31(12-20(31)23(39)26(35)40)43-27-19-11-17(34)9-10-18(19)21(42-4)13-36-27/h5-11,13,20,23-24H,12,14H2,1-4H3,(H2,35,40)(H,37,38)/t20-,23+,24-,31+/m1/s1.
What are the key properties of (1R,2S,5R)-3-[(2S)-2-[[5-bromo-4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]-5-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5R)-3-[(2S)-2-[[5-bromo-4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]-5-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 763.94 g/mol, XLogP of 6.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-3-[(2S)-2-[[5-bromo-4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]-5-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 163553385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).