(3aR,4S,6aS)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid;benzyl (3aR,4S,6aS)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylate

C59H96N6O16S2 — CID 159184302

IUPAC(3aR,4S,6aS)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid;benzyl (3aR,4S,6aS)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylate
SMILESCC1(C)O[C@H]2[C@H](CN(C(=O)[C@@H](NC(=O)NC3(CS(=O)(=O)C(C)(C)C)CCCCC3)C(C)(C)C)[C@@H]2C(=O)O)O1.CC1(C)O[C@H]2[C@H](CN(C(=O)[C@@H](NC(=O)NC3(CS(=O)(=O)C(C)(C)C)CCCCC3)C(C)(C)C)[C@@H]2C(=O)OCc2ccccc2)O1
InChIInChI=1S/C33H51N3O8S.C26H45N3O8S/c1-30(2,3)26(34-29(39)35-33(17-13-10-14-18-33)21-45(40,41)31(4,5)6)27(37)36-19-23-25(44-32(7,8)43-23)24(36)28(38)42-20-22-15-11-9-12-16-22;1-23(2,3)19(20(30)29-14-16-18(17(29)21(31)32)37-25(7,8)36-16)27-22(33)28-26(12-10-9-11-13-26)15-38(34,35)24(4,5)6/h9,11-12,15-16,23-26H,10,13-14,17-21H2,1-8H3,(H2,34,35,39);16-19H,9-15H2,1-8H3,(H,31,32)(H2,27,28,33)/t23-,24-,25-,26+;16-,17-,18-,19+/m00/s1
InChIKeyKNHDJBZWECKKBU-LEFKAWEESA-N
MW1209.58 g/mol
LogP6.52
Rot. Bonds14

About (3aR,4S,6aS)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid;benzyl (3aR,4S,6aS)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylate

(3aR,4S,6aS)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid;benzyl (3aR,4S,6aS)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylate (PubChem CID 159184302) has the molecular formula C59H96N6O16S2 and a molecular weight of 1209.58 g/mol. Its IUPAC name is (3aR,4S,6aS)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid;benzyl (3aR,4S,6aS)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylate.

Molecular Properties

Compound Name(3aR,4S,6aS)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid;benzyl (3aR,4S,6aS)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylate
PubChem CID159184302
Molecular FormulaC59H96N6O16S2
Molecular Weight1209.58 g/mol
Exact Mass1208.63
IUPAC Name(3aR,4S,6aS)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid;benzyl (3aR,4S,6aS)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylate
SMILESCC1(C)O[C@H]2[C@H](CN(C(=O)[C@@H](NC(=O)NC3(CS(=O)(=O)C(C)(C)C)CCCCC3)C(C)(C)C)[C@@H]2C(=O)O)O1.CC1(C)O[C@H]2[C@H](CN(C(=O)[C@@H](NC(=O)NC3(CS(=O)(=O)C(C)(C)C)CCCCC3)C(C)(C)C)[C@@H]2C(=O)OCc2ccccc2)O1
InChIInChI=1S/C33H51N3O8S.C26H45N3O8S/c1-30(2,3)26(34-29(39)35-33(17-13-10-14-18-33)21-45(40,41)31(4,5)6)27(37)36-19-23-25(44-32(7,8)43-23)24(36)28(38)42-20-22-15-11-9-12-16-22;1-23(2,3)19(20(30)29-14-16-18(17(29)21(31)32)37-25(7,8)36-16)27-22(33)28-26(12-10-9-11-13-26)15-38(34,35)24(4,5)6/h9,11-12,15-16,23-26H,10,13-14,17-21H2,1-8H3,(H2,34,35,39);16-19H,9-15H2,1-8H3,(H,31,32)(H2,27,28,33)/t23-,24-,25-,26+;16-,17-,18-,19+/m00/s1
InChIKeyKNHDJBZWECKKBU-LEFKAWEESA-N
XLogP6.52
TPSA291.68 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001209.58
LogP ≤ 56.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze (3aR,4S,6aS)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid;benzyl (3aR,4S,6aS)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylate with MolForge

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Related Compounds

benzyl (2S,3R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate;benzyl (2S,3R,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate;hydrochloride
CID 158646292
(3aR,4S,6aS)-5-[(2S)-2-[(1-ethylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid
CID 154547632
3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 75580295
methyl (1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 90083982
(2S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide
CID 58814967
(1R,2S,5S)-3-[(2R)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethyl-1-oxamoylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 25168968
benzyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 168917370
(2S,5S)-N-(1-amino-1,2-dioxohept-6-yn-3-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58793643
(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.2.0]heptane-2-carboxamide
CID 143315233
benzyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 59677764
(1S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[3,3-dimethyl-2-[[1-(phenylmethoxymethyl)cyclohexyl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 143360363
(1R,2S,5S)-3-[(2R)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 11498590

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aS)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid;benzyl (3aR,4S,6aS)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylate?
The IUPAC name of (3aR,4S,6aS)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid;benzyl (3aR,4S,6aS)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylate (CID 159184302) is (3aR,4S,6aS)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid;benzyl (3aR,4S,6aS)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylate.
What is the SMILES notation for (3aR,4S,6aS)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid;benzyl (3aR,4S,6aS)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylate?
The canonical SMILES for (3aR,4S,6aS)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid;benzyl (3aR,4S,6aS)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylate is CC1(C)O[C@H]2[C@H](CN(C(=O)[C@@H](NC(=O)NC3(CS(=O)(=O)C(C)(C)C)CCCCC3)C(C)(C)C)[C@@H]2C(=O)O)O1.CC1(C)O[C@H]2[C@H](CN(C(=O)[C@@H](NC(=O)NC3(CS(=O)(=O)C(C)(C)C)CCCCC3)C(C)(C)C)[C@@H]2C(=O)OCc2ccccc2)O1.
What is the InChIKey of (3aR,4S,6aS)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid;benzyl (3aR,4S,6aS)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylate?
The InChIKey is KNHDJBZWECKKBU-LEFKAWEESA-N. The full InChI is InChI=1S/C33H51N3O8S.C26H45N3O8S/c1-30(2,3)26(34-29(39)35-33(17-13-10-14-18-33)21-45(40,41)31(4,5)6)27(37)36-19-23-25(44-32(7,8)43-23)24(36)28(38)42-20-22-15-11-9-12-16-22;1-23(2,3)19(20(30)29-14-16-18(17(29)21(31)32)37-25(7,8)36-16)27-22(33)28-26(12-10-9-11-13-26)15-38(34,35)24(4,5)6/h9,11-12,15-16,23-26H,10,13-14,17-21H2,1-8H3,(H2,34,35,39);16-19H,9-15H2,1-8H3,(H,31,32)(H2,27,28,33)/t23-,24-,25-,26+;16-,17-,18-,19+/m00/s1.
What are the key properties of (3aR,4S,6aS)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid;benzyl (3aR,4S,6aS)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylate?
(3aR,4S,6aS)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid;benzyl (3aR,4S,6aS)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylate has a molecular weight of 1209.58 g/mol, XLogP of 6.52, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aS)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid;benzyl (3aR,4S,6aS)-5-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylate is sourced from PubChem (CID 159184302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).