benzyl 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate

C34H43N5O4S — CID 123378157

IUPACbenzyl 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESCNC(C)C(=O)NC(C(=O)N1CCC2C1C(Cc1nc(-c3ccccc3)cs1)CN2C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C34H43N5O4S/c1-22(35-5)31(40)37-30(34(2,3)4)32(41)38-17-16-27-29(38)25(18-28-36-26(21-44-28)24-14-10-7-11-15-24)19-39(27)33(42)43-20-23-12-8-6-9-13-23/h6-15,21-22,25,27,29-30,35H,16-20H2,1-5H3,(H,37,40)
InChIKeyOYTNAXMITZVHTC-UHFFFAOYSA-N
MW617.82 g/mol
LogP4.73
Rot. Bonds9

About benzyl 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate

benzyl 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate (PubChem CID 123378157) has the molecular formula C34H43N5O4S and a molecular weight of 617.82 g/mol. Its IUPAC name is benzyl 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
PubChem CID123378157
Molecular FormulaC34H43N5O4S
Molecular Weight617.82 g/mol
Exact Mass617.30
IUPAC Namebenzyl 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESCNC(C)C(=O)NC(C(=O)N1CCC2C1C(Cc1nc(-c3ccccc3)cs1)CN2C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C34H43N5O4S/c1-22(35-5)31(40)37-30(34(2,3)4)32(41)38-17-16-27-29(38)25(18-28-36-26(21-44-28)24-14-10-7-11-15-24)19-39(27)33(42)43-20-23-12-8-6-9-13-23/h6-15,21-22,25,27,29-30,35H,16-20H2,1-5H3,(H,37,40)
InChIKeyOYTNAXMITZVHTC-UHFFFAOYSA-N
XLogP4.73
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.82
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate with MolForge

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Related Compounds

benzyl 6-[(4-benzyltriazol-1-yl)methyl]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 75985699
benzyl (3aR,6S,6aR)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-prop-2-ynoxybutanoyl]-6-(4-phenyl-1,3-thiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 88934099
benzyl 6-[(3,4-difluorophenoxy)methyl]-1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67606716
tert-butyl 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67607014
benzyl 6-[(3,4-difluorophenoxy)methyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67505722
benzyl (3aR,6S,6aR)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67891479
benzyl (3aR,6S,6aR)-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynoxybutanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 88934100
benzyl (3aR,6S,6aR)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-prop-2-ynoxybutanoyl]-6-(phenylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 88586513
N-[1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2-phenylbenzamide
CID 59679716
(2S)-N-[(2S)-1-[(2S)-2-[4-(3H-inden-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 90051262
N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]carbamoyl]phenyl]benzamide
CID 75060758
N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]carbamoyl]phenyl]benzamide
CID 44634195

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of benzyl 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate (CID 123378157) is benzyl 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for benzyl 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for benzyl 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate is CNC(C)C(=O)NC(C(=O)N1CCC2C1C(Cc1nc(-c3ccccc3)cs1)CN2C(=O)OCc1ccccc1)C(C)(C)C.
What is the InChIKey of benzyl 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The InChIKey is OYTNAXMITZVHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5O4S/c1-22(35-5)31(40)37-30(34(2,3)4)32(41)38-17-16-27-29(38)25(18-28-36-26(21-44-28)24-14-10-7-11-15-24)19-39(27)33(42)43-20-23-12-8-6-9-13-23/h6-15,21-22,25,27,29-30,35H,16-20H2,1-5H3,(H,37,40).
What are the key properties of benzyl 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
benzyl 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 617.82 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 123378157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).