(1S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-5,5-dimethyl-2-azabicyclo[2.2.2]octane-1-carboxamide

C33H55N5O7S — CID 143354258

IUPAC(1S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-5,5-dimethyl-2-azabicyclo[2.2.2]octane-1-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)NC1(CS(C)(=O)=O)CCCCC1)C(=O)N1C[C@H]2CC[C@@]1(C(=O)NC(CC1CCC1)C(=O)C(N)=O)CC2(C)C
InChIInChI=1S/C33H55N5O7S/c1-30(2,3)25(36-29(43)37-32(20-46(6,44)45)14-8-7-9-15-32)27(41)38-18-22-13-16-33(38,19-31(22,4)5)28(42)35-23(24(39)26(34)40)17-21-11-10-12-21/h21-23,25H,7-20H2,1-6H3,(H2,34,40)(H,35,42)(H2,36,37,43)/t22-,23?,25-,33+/m1/s1
InChIKeyTUVUZPODWDKEJV-JBSNHWQMSA-N
MW665.90 g/mol
LogP2.58
Rot. Bonds11

About (1S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-5,5-dimethyl-2-azabicyclo[2.2.2]octane-1-carboxamide

(1S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-5,5-dimethyl-2-azabicyclo[2.2.2]octane-1-carboxamide (PubChem CID 143354258) has the molecular formula C33H55N5O7S and a molecular weight of 665.90 g/mol. Its IUPAC name is (1S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-5,5-dimethyl-2-azabicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name(1S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-5,5-dimethyl-2-azabicyclo[2.2.2]octane-1-carboxamide
PubChem CID143354258
Molecular FormulaC33H55N5O7S
Molecular Weight665.90 g/mol
Exact Mass665.38
IUPAC Name(1S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-5,5-dimethyl-2-azabicyclo[2.2.2]octane-1-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)NC1(CS(C)(=O)=O)CCCCC1)C(=O)N1C[C@H]2CC[C@@]1(C(=O)NC(CC1CCC1)C(=O)C(N)=O)CC2(C)C
InChIInChI=1S/C33H55N5O7S/c1-30(2,3)25(36-29(43)37-32(20-46(6,44)45)14-8-7-9-15-32)27(41)38-18-22-13-16-33(38,19-31(22,4)5)28(42)35-23(24(39)26(34)40)17-21-11-10-12-21/h21-23,25H,7-20H2,1-6H3,(H2,34,40)(H,35,42)(H2,36,37,43)/t22-,23?,25-,33+/m1/s1
InChIKeyTUVUZPODWDKEJV-JBSNHWQMSA-N
XLogP2.58
TPSA184.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.90
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (1S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-5,5-dimethyl-2-azabicyclo[2.2.2]octane-1-carboxamide with MolForge

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Related Compounds

(1S,2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.1]heptane-2-carboxamide
CID 59423405
(1S,2R,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxamide
CID 140511788
N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-2-azabicyclo[2.2.1]heptane-1-carboxamide
CID 163856399
(2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58793675
(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 70332311
(2S)-N-[4-(but-3-enylamino)-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
CID 70331543
(2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58793564
(2S)-N-[4-(but-3-enylamino)-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;ethane
CID 143105849
3-[[2-[2-[2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-2-azabicyclo[2.2.1]heptan-1-yl]-2-oxoethyl]amino]-2-oxo-N-propylhexanamide
CID 163895601
(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
N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-3-(2-iodopropan-2-yl)pyrrolidine-2-carboxamide
CID 70317816
N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(1-methylcyclopropyl)pyrrolidine-2-carboxamide
CID 70317745

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-5,5-dimethyl-2-azabicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of (1S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-5,5-dimethyl-2-azabicyclo[2.2.2]octane-1-carboxamide (CID 143354258) is (1S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-5,5-dimethyl-2-azabicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for (1S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-5,5-dimethyl-2-azabicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for (1S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-5,5-dimethyl-2-azabicyclo[2.2.2]octane-1-carboxamide is CC(C)(C)[C@H](NC(=O)NC1(CS(C)(=O)=O)CCCCC1)C(=O)N1C[C@H]2CC[C@@]1(C(=O)NC(CC1CCC1)C(=O)C(N)=O)CC2(C)C.
What is the InChIKey of (1S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-5,5-dimethyl-2-azabicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is TUVUZPODWDKEJV-JBSNHWQMSA-N. The full InChI is InChI=1S/C33H55N5O7S/c1-30(2,3)25(36-29(43)37-32(20-46(6,44)45)14-8-7-9-15-32)27(41)38-18-22-13-16-33(38,19-31(22,4)5)28(42)35-23(24(39)26(34)40)17-21-11-10-12-21/h21-23,25H,7-20H2,1-6H3,(H2,34,40)(H,35,42)(H2,36,37,43)/t22-,23?,25-,33+/m1/s1.
What are the key properties of (1S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-5,5-dimethyl-2-azabicyclo[2.2.2]octane-1-carboxamide?
(1S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-5,5-dimethyl-2-azabicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 665.90 g/mol, XLogP of 2.58, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-5,5-dimethyl-2-azabicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 143354258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).