(1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;methyl (1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

C51H88N6O12S2 — CID 158579809

IUPAC(1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;methyl (1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)[C@H](NC(=O)N[C@H]1CCCC[C@H]1S(=O)(=O)C(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C.COC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H]1CCCC[C@H]1S(=O)(=O)C(C)(C)C)C(C)(C)C)C2(C)C
InChIInChI=1S/C26H45N3O6S.C25H43N3O6S/c1-24(2,3)20(21(30)29-14-15-18(26(15,7)8)19(29)22(31)35-9)28-23(32)27-16-12-10-11-13-17(16)36(33,34)25(4,5)6;1-23(2,3)19(20(29)28-13-14-17(25(14,7)8)18(28)21(30)31)27-22(32)26-15-11-9-10-12-16(15)35(33,34)24(4,5)6/h15-20H,10-14H2,1-9H3,(H2,27,28,32);14-19H,9-13H2,1-8H3,(H,30,31)(H2,26,27,32)/t15-,16-,17+,18-,19-,20+;14-,15-,16+,17-,18-,19+/m00/s1
InChIKeyHTCMFWKWYRKBPS-OHLIWZRGSA-N
MW1041.43 g/mol
LogP5.67
Rot. Bonds10

About (1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;methyl (1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

(1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;methyl (1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 158579809) has the molecular formula C51H88N6O12S2 and a molecular weight of 1041.43 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;methyl (1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;methyl (1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID158579809
Molecular FormulaC51H88N6O12S2
Molecular Weight1041.43 g/mol
Exact Mass1040.59
IUPAC Name(1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;methyl (1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)[C@H](NC(=O)N[C@H]1CCCC[C@H]1S(=O)(=O)C(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C.COC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H]1CCCC[C@H]1S(=O)(=O)C(C)(C)C)C(C)(C)C)C2(C)C
InChIInChI=1S/C26H45N3O6S.C25H43N3O6S/c1-24(2,3)20(21(30)29-14-15-18(26(15,7)8)19(29)22(31)35-9)28-23(32)27-16-12-10-11-13-17(16)36(33,34)25(4,5)6;1-23(2,3)19(20(29)28-13-14-17(25(14,7)8)18(28)21(30)31)27-22(32)26-15-11-9-10-12-16(15)35(33,34)24(4,5)6/h15-20H,10-14H2,1-9H3,(H2,27,28,32);14-19H,9-13H2,1-8H3,(H,30,31)(H2,26,27,32)/t15-,16-,17+,18-,19-,20+;14-,15-,16+,17-,18-,19+/m00/s1
InChIKeyHTCMFWKWYRKBPS-OHLIWZRGSA-N
XLogP5.67
TPSA254.76 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.43
LogP ≤ 55.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;methyl (1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Related Compounds

methyl (2S)-3-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58766711
(2S)-3-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 59789474
(1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58815129
(1R,2S,5S)-3-(2-acetamido-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 174232778
(1R,2S,5S)-3-[(2S)-2-(3-hydroxypropanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 169193738
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
methyl (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6-methyl-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 88949904
3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 21016453
3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 75580295
3-[3,3-dimethyl-2-(2-methylpropanoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 174185938
methyl (1R,2S,5S)-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 46203203
methyl (2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58262941

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;methyl (1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;methyl (1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (CID 158579809) is (1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;methyl (1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;methyl (1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;methyl (1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)[C@H](NC(=O)N[C@H]1CCCC[C@H]1S(=O)(=O)C(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C.COC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H]1CCCC[C@H]1S(=O)(=O)C(C)(C)C)C(C)(C)C)C2(C)C.
What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;methyl (1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is HTCMFWKWYRKBPS-OHLIWZRGSA-N. The full InChI is InChI=1S/C26H45N3O6S.C25H43N3O6S/c1-24(2,3)20(21(30)29-14-15-18(26(15,7)8)19(29)22(31)35-9)28-23(32)27-16-12-10-11-13-17(16)36(33,34)25(4,5)6;1-23(2,3)19(20(29)28-13-14-17(25(14,7)8)18(28)21(30)31)27-22(32)26-15-11-9-10-12-16(15)35(33,34)24(4,5)6/h15-20H,10-14H2,1-9H3,(H2,27,28,32);14-19H,9-13H2,1-8H3,(H,30,31)(H2,26,27,32)/t15-,16-,17+,18-,19-,20+;14-,15-,16+,17-,18-,19+/m00/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;methyl (1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
(1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;methyl (1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 1041.43 g/mol, XLogP of 5.67, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;methyl (1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 158579809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).