(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[N-(2-bromophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylpropanamide

C30H31BrN6O3 — CID 137027637

IUPAC(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[N-(2-bromophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylpropanamide
SMILESCc1cc(C)nc(N=C(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)Nc2ccccc2Br)n1
InChIInChI=1S/C30H31BrN6O3/c1-18-16-19(2)33-29(32-18)36-30(34-24-15-9-8-14-23(24)31)35-26(38)25(17-20-10-4-3-5-11-20)37-27(39)21-12-6-7-13-22(21)28(37)40/h3-5,8-11,14-16,21-22,25H,6-7,12-13,17H2,1-2H3,(H2,32,33,34,35,36,38)/t21-,22-,25+/m1/s1
InChIKeyUDQDCWSOHJKMCJ-RQTOMXEWSA-N
MW603.52 g/mol
LogP4.86
Rot. Bonds6

About (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[N-(2-bromophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylpropanamide

(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[N-(2-bromophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylpropanamide (PubChem CID 137027637) has the molecular formula C30H31BrN6O3 and a molecular weight of 603.52 g/mol. Its IUPAC name is (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[N-(2-bromophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[N-(2-bromophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylpropanamide
PubChem CID137027637
Molecular FormulaC30H31BrN6O3
Molecular Weight603.52 g/mol
Exact Mass602.16
IUPAC Name(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[N-(2-bromophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylpropanamide
SMILESCc1cc(C)nc(N=C(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)Nc2ccccc2Br)n1
InChIInChI=1S/C30H31BrN6O3/c1-18-16-19(2)33-29(32-18)36-30(34-24-15-9-8-14-23(24)31)35-26(38)25(17-20-10-4-3-5-11-20)37-27(39)21-12-6-7-13-22(21)28(37)40/h3-5,8-11,14-16,21-22,25H,6-7,12-13,17H2,1-2H3,(H2,32,33,34,35,36,38)/t21-,22-,25+/m1/s1
InChIKeyUDQDCWSOHJKMCJ-RQTOMXEWSA-N
XLogP4.86
TPSA116.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.52
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4,6-dimethylpyrimidin-2-yl)-3-phenylpropanamide
CID 2285252
(2R)-N-(2-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 985938
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylpropanamide
CID 124715870
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylpropanamide
CID 92543652
2-[1-(2-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2912759
(3aS,7aS)-2-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 6582908
(3aS,7aS)-2-[(2S)-1-oxo-3-phenyl-1-(2-phenyl-4,5-dihydroimidazol-1-yl)propan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 51523005
(2R)-N-(4-bromo-2-methylphenyl)-2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide
CID 98338676
(2S)-N-(2,5-dimethylphenyl)-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide
CID 98214363
(2S)-2-[(3aR,4R,7aS)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-phenylpropanoic acid
CID 932993
(2S)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanamide
CID 124713638
(2R)-N-(4-bromo-5-chloro-2-methylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
CID 98279862

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[N-(2-bromophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[N-(2-bromophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylpropanamide (CID 137027637) is (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[N-(2-bromophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[N-(2-bromophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[N-(2-bromophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylpropanamide is Cc1cc(C)nc(N=C(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)Nc2ccccc2Br)n1.
What is the InChIKey of (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[N-(2-bromophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylpropanamide?
The InChIKey is UDQDCWSOHJKMCJ-RQTOMXEWSA-N. The full InChI is InChI=1S/C30H31BrN6O3/c1-18-16-19(2)33-29(32-18)36-30(34-24-15-9-8-14-23(24)31)35-26(38)25(17-20-10-4-3-5-11-20)37-27(39)21-12-6-7-13-22(21)28(37)40/h3-5,8-11,14-16,21-22,25H,6-7,12-13,17H2,1-2H3,(H2,32,33,34,35,36,38)/t21-,22-,25+/m1/s1.
What are the key properties of (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[N-(2-bromophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylpropanamide?
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[N-(2-bromophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylpropanamide has a molecular weight of 603.52 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[N-(2-bromophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylpropanamide is sourced from PubChem (CID 137027637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).