(1S,3S,4R,5R)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide

C19H34N4O8S — CID 7127882

IUPAC(1S,3S,4R,5R)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide
SMILESCS(=O)(=O)CC[C@H](NC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)NC2CCCCC2)C1)C(N)=O
InChIInChI=1S/C19H34N4O8S/c1-32(30,31)8-7-12(16(20)26)22-17(27)19(29)9-13(15(25)14(24)10-19)23-18(28)21-11-5-3-2-4-6-11/h11-15,24-25,29H,2-10H2,1H3,(H2,20,26)(H,22,27)(H2,21,23,28)/t12-,13-,14+,15+,19-/m0/s1
InChIKeyWBXCGHMJJUUYJD-IDJSLIICSA-N
MW478.57 g/mol
LogP-2.36
Rot. Bonds8

About (1S,3S,4R,5R)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide

(1S,3S,4R,5R)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide (PubChem CID 7127882) has the molecular formula C19H34N4O8S and a molecular weight of 478.57 g/mol. Its IUPAC name is (1S,3S,4R,5R)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3S,4R,5R)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide
PubChem CID7127882
Molecular FormulaC19H34N4O8S
Molecular Weight478.57 g/mol
Exact Mass478.21
IUPAC Name(1S,3S,4R,5R)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide
SMILESCS(=O)(=O)CC[C@H](NC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)NC2CCCCC2)C1)C(N)=O
InChIInChI=1S/C19H34N4O8S/c1-32(30,31)8-7-12(16(20)26)22-17(27)19(29)9-13(15(25)14(24)10-19)23-18(28)21-11-5-3-2-4-6-11/h11-15,24-25,29H,2-10H2,1H3,(H2,20,26)(H,22,27)(H2,21,23,28)/t12-,13-,14+,15+,19-/m0/s1
InChIKeyWBXCGHMJJUUYJD-IDJSLIICSA-N
XLogP-2.36
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 5-2.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (1S,3S,4R,5R)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide with MolForge

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Related Compounds

(1S,3S,4R,5R)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide
CID 7134492
(1S,3S,4R,5R)-N-(2-amino-2-oxoethyl)-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide
CID 11865651
methyl 2-[[3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexanecarbonyl]amino]-3-methylbutanoate
CID 3870956
2-amino-N-cyclooctyl-4-methylsulfonylbutanamide
CID 24708067
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide
CID 3775244
(1S,3S,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide
CID 7134480
(1S,3R,4R,5S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,3,4-trihydroxy-5-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]cyclohexane-1-carboxamide
CID 7050190
N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide
CID 5019984
(1S,3S,4R,5R)-3-[(3-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide
CID 11912286
(1S,3R,4R,5R)-3-acetamido-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide
CID 162914109
2-(cyclohexylcarbamoylamino)undecanamide
CID 69488334
2-(cyclopropylcarbamoylamino)-4-methylsulfonylbutanoic acid
CID 61188645

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,5R)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide?
The IUPAC name of (1S,3S,4R,5R)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide (CID 7127882) is (1S,3S,4R,5R)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3S,4R,5R)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide?
The canonical SMILES for (1S,3S,4R,5R)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide is CS(=O)(=O)CC[C@H](NC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)NC2CCCCC2)C1)C(N)=O.
What is the InChIKey of (1S,3S,4R,5R)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide?
The InChIKey is WBXCGHMJJUUYJD-IDJSLIICSA-N. The full InChI is InChI=1S/C19H34N4O8S/c1-32(30,31)8-7-12(16(20)26)22-17(27)19(29)9-13(15(25)14(24)10-19)23-18(28)21-11-5-3-2-4-6-11/h11-15,24-25,29H,2-10H2,1H3,(H2,20,26)(H,22,27)(H2,21,23,28)/t12-,13-,14+,15+,19-/m0/s1.
What are the key properties of (1S,3S,4R,5R)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide?
(1S,3S,4R,5R)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide has a molecular weight of 478.57 g/mol, XLogP of -2.36, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,5R)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 7127882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).