benzyl N-[(3S,3aS,5S,6aS)-3-[(4,6-dimethyl-3-pyridinyl)sulfonyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-(oxan-4-ylmethyl)carbamate

C28H37N3O5S — CID 176896793

IUPACbenzyl N-[(3S,3aS,5S,6aS)-3-[(4,6-dimethyl-3-pyridinyl)sulfonyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-(oxan-4-ylmethyl)carbamate
SMILESCc1cc(C)c(S(=O)(=O)[C@@H]2NC[C@H]3C[C@H](N(CC4CCOCC4)C(=O)OCc4ccccc4)C[C@@H]32)cn1
InChIInChI=1S/C28H37N3O5S/c1-19-12-20(2)29-16-26(19)37(33,34)27-25-14-24(13-23(25)15-30-27)31(17-21-8-10-35-11-9-21)28(32)36-18-22-6-4-3-5-7-22/h3-7,12,16,21,23-25,27,30H,8-11,13-15,17-18H2,1-2H3/t23-,24+,25+,27+/m1/s1
InChIKeyHQPOUDVZYSTKND-AQCTUAEDSA-N
MW527.69 g/mol
LogP3.86
Rot. Bonds7

About benzyl N-[(3S,3aS,5S,6aS)-3-[(4,6-dimethyl-3-pyridinyl)sulfonyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-(oxan-4-ylmethyl)carbamate

benzyl N-[(3S,3aS,5S,6aS)-3-[(4,6-dimethyl-3-pyridinyl)sulfonyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-(oxan-4-ylmethyl)carbamate (PubChem CID 176896793) has the molecular formula C28H37N3O5S and a molecular weight of 527.69 g/mol. Its IUPAC name is benzyl N-[(3S,3aS,5S,6aS)-3-[(4,6-dimethyl-3-pyridinyl)sulfonyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-(oxan-4-ylmethyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S,3aS,5S,6aS)-3-[(4,6-dimethyl-3-pyridinyl)sulfonyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-(oxan-4-ylmethyl)carbamate
PubChem CID176896793
Molecular FormulaC28H37N3O5S
Molecular Weight527.69 g/mol
Exact Mass527.25
IUPAC Namebenzyl N-[(3S,3aS,5S,6aS)-3-[(4,6-dimethyl-3-pyridinyl)sulfonyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-(oxan-4-ylmethyl)carbamate
SMILESCc1cc(C)c(S(=O)(=O)[C@@H]2NC[C@H]3C[C@H](N(CC4CCOCC4)C(=O)OCc4ccccc4)C[C@@H]32)cn1
InChIInChI=1S/C28H37N3O5S/c1-19-12-20(2)29-16-26(19)37(33,34)27-25-14-24(13-23(25)15-30-27)31(17-21-8-10-35-11-9-21)28(32)36-18-22-6-4-3-5-7-22/h3-7,12,16,21,23-25,27,30H,8-11,13-15,17-18H2,1-2H3/t23-,24+,25+,27+/m1/s1
InChIKeyHQPOUDVZYSTKND-AQCTUAEDSA-N
XLogP3.86
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.69
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl N-[(3S,3aS,5S,6aS)-3-[(4,6-dimethyl-3-pyridinyl)sulfonyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-(oxan-4-ylmethyl)carbamate with MolForge

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Related Compounds

benzyl N-[2-[(2-methoxy-5-methyl-3-pyridinyl)sulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-(oxan-4-ylmethyl)carbamate
CID 170731393
tert-butyl (3aS,6aR)-5-[oxan-4-ylmethyl(phenylmethoxycarbonyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 175980947
benzyl N-methyl-N-(oxan-4-ylmethyl)carbamate
CID 110752436
benzyl N-cyclopropyl-N-propylcarbamate
CID 130159300
benzyl N-(6-chloro-5-methylpyridazin-3-yl)-N-[(3R)-1-(oxan-4-yl)piperidin-3-yl]carbamate
CID 171586088
benzyl N-[[(3R)-1-(2-aminoacetyl)piperidin-3-yl]methyl]-N-cyclopropylcarbamate
CID 96553991
N-methyl-N-(oxan-4-ylmethyl)-2-phenylacetamide
CID 110752415
4-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 139267795
4-[[ethyl(phenylmethoxycarbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 138986512
benzyl N-methyl-N-[[(3R)-piperidin-3-yl]methyl]carbamate
CID 96555658
N-ethyl-N-[[(3S)-oxolan-3-yl]methyl]-6-phenylmethoxypyridine-3-carboxamide
CID 95276771
6-methyl-4-(oxan-4-ylmethylamino)pyridine-3-carboxylic acid
CID 81243824

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S,3aS,5S,6aS)-3-[(4,6-dimethyl-3-pyridinyl)sulfonyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-(oxan-4-ylmethyl)carbamate?
The IUPAC name of benzyl N-[(3S,3aS,5S,6aS)-3-[(4,6-dimethyl-3-pyridinyl)sulfonyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-(oxan-4-ylmethyl)carbamate (CID 176896793) is benzyl N-[(3S,3aS,5S,6aS)-3-[(4,6-dimethyl-3-pyridinyl)sulfonyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-(oxan-4-ylmethyl)carbamate.
What is the SMILES notation for benzyl N-[(3S,3aS,5S,6aS)-3-[(4,6-dimethyl-3-pyridinyl)sulfonyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-(oxan-4-ylmethyl)carbamate?
The canonical SMILES for benzyl N-[(3S,3aS,5S,6aS)-3-[(4,6-dimethyl-3-pyridinyl)sulfonyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-(oxan-4-ylmethyl)carbamate is Cc1cc(C)c(S(=O)(=O)[C@@H]2NC[C@H]3C[C@H](N(CC4CCOCC4)C(=O)OCc4ccccc4)C[C@@H]32)cn1.
What is the InChIKey of benzyl N-[(3S,3aS,5S,6aS)-3-[(4,6-dimethyl-3-pyridinyl)sulfonyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-(oxan-4-ylmethyl)carbamate?
The InChIKey is HQPOUDVZYSTKND-AQCTUAEDSA-N. The full InChI is InChI=1S/C28H37N3O5S/c1-19-12-20(2)29-16-26(19)37(33,34)27-25-14-24(13-23(25)15-30-27)31(17-21-8-10-35-11-9-21)28(32)36-18-22-6-4-3-5-7-22/h3-7,12,16,21,23-25,27,30H,8-11,13-15,17-18H2,1-2H3/t23-,24+,25+,27+/m1/s1.
What are the key properties of benzyl N-[(3S,3aS,5S,6aS)-3-[(4,6-dimethyl-3-pyridinyl)sulfonyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-(oxan-4-ylmethyl)carbamate?
benzyl N-[(3S,3aS,5S,6aS)-3-[(4,6-dimethyl-3-pyridinyl)sulfonyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-(oxan-4-ylmethyl)carbamate has a molecular weight of 527.69 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S,3aS,5S,6aS)-3-[(4,6-dimethyl-3-pyridinyl)sulfonyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-(oxan-4-ylmethyl)carbamate is sourced from PubChem (CID 176896793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).