methyl 2,5-dimethyl-4-[[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]furan-3-carboxylate

C28H37N3O7S — CID 69149337

IUPACmethyl 2,5-dimethyl-4-[[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]furan-3-carboxylate
SMILESCOC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CC2CN(CC[C@H](NC(=O)C3CCOC3)c3ccccc3)CC2C1
InChIInChI=1S/C28H37N3O7S/c1-18-25(28(33)36-3)26(19(2)38-18)39(34,35)31-15-22-13-30(14-23(22)16-31)11-9-24(20-7-5-4-6-8-20)29-27(32)21-10-12-37-17-21/h4-8,21-24H,9-17H2,1-3H3,(H,29,32)/t21?,22?,23?,24-/m0/s1
InChIKeyNGZTVYWPVPNRLP-GVWQBGCGSA-N
MW559.69 g/mol
LogP2.52
Rot. Bonds9

About methyl 2,5-dimethyl-4-[[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]furan-3-carboxylate

methyl 2,5-dimethyl-4-[[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]furan-3-carboxylate (PubChem CID 69149337) has the molecular formula C28H37N3O7S and a molecular weight of 559.69 g/mol. Its IUPAC name is methyl 2,5-dimethyl-4-[[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dimethyl-4-[[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]furan-3-carboxylate
PubChem CID69149337
Molecular FormulaC28H37N3O7S
Molecular Weight559.69 g/mol
Exact Mass559.24
IUPAC Namemethyl 2,5-dimethyl-4-[[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]furan-3-carboxylate
SMILESCOC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CC2CN(CC[C@H](NC(=O)C3CCOC3)c3ccccc3)CC2C1
InChIInChI=1S/C28H37N3O7S/c1-18-25(28(33)36-3)26(19(2)38-18)39(34,35)31-15-22-13-30(14-23(22)16-31)11-9-24(20-7-5-4-6-8-20)29-27(32)21-10-12-37-17-21/h4-8,21-24H,9-17H2,1-3H3,(H,29,32)/t21?,22?,23?,24-/m0/s1
InChIKeyNGZTVYWPVPNRLP-GVWQBGCGSA-N
XLogP2.52
TPSA118.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.69
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2,5-dimethyl-4-[[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]furan-3-carboxylate with MolForge

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Related Compounds

[2,5-dimethyl-4-[[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]furan-3-yl] methyl carbonate
CID 69149614
N-[3-[(3aS)-5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
CID 91565684
2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 69145912
[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl] N-(2,6-dimethylphenyl)carbamate
CID 69148678
2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 69149212
N-[3-[(3aS)-5-(2,3,6-trichlorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
CID 91270068
N-[3-[(3aS)-5-(3,5-diethyl-1,2-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
CID 69365036
N-[3-[(3aS)-5-[2-(dimethylamino)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
CID 90742547
N-[3-[(3aS)-5-(thiophene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
CID 90698648
N-[3-[(3aS)-5-(4-cyanobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
CID 91161605
N-[3-[(3aS)-5-[4,6-dimethyl-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
CID 90934109
N-[3-[(3aS)-5-(quinoxaline-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
CID 11714218

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dimethyl-4-[[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]furan-3-carboxylate?
The IUPAC name of methyl 2,5-dimethyl-4-[[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]furan-3-carboxylate (CID 69149337) is methyl 2,5-dimethyl-4-[[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2,5-dimethyl-4-[[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]furan-3-carboxylate?
The canonical SMILES for methyl 2,5-dimethyl-4-[[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]furan-3-carboxylate is COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CC2CN(CC[C@H](NC(=O)C3CCOC3)c3ccccc3)CC2C1.
What is the InChIKey of methyl 2,5-dimethyl-4-[[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]furan-3-carboxylate?
The InChIKey is NGZTVYWPVPNRLP-GVWQBGCGSA-N. The full InChI is InChI=1S/C28H37N3O7S/c1-18-25(28(33)36-3)26(19(2)38-18)39(34,35)31-15-22-13-30(14-23(22)16-31)11-9-24(20-7-5-4-6-8-20)29-27(32)21-10-12-37-17-21/h4-8,21-24H,9-17H2,1-3H3,(H,29,32)/t21?,22?,23?,24-/m0/s1.
What are the key properties of methyl 2,5-dimethyl-4-[[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]furan-3-carboxylate?
methyl 2,5-dimethyl-4-[[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]furan-3-carboxylate has a molecular weight of 559.69 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dimethyl-4-[[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]furan-3-carboxylate is sourced from PubChem (CID 69149337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).