(1S,3S,4R,5R)-N-(2-amino-2-oxoethyl)-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide

C16H28N4O6 — CID 11865651

IUPAC(1S,3S,4R,5R)-N-(2-amino-2-oxoethyl)-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide
SMILESNC(=O)CNC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)NC2CCCCC2)C1
InChIInChI=1S/C16H28N4O6/c17-12(22)8-18-14(24)16(26)6-10(13(23)11(21)7-16)20-15(25)19-9-4-2-1-3-5-9/h9-11,13,21,23,26H,1-8H2,(H2,17,22)(H,18,24)(H2,19,20,25)/t10-,11+,13+,16-/m0/s1
InChIKeySOFKNPJWARYBQE-IQDSPRDJSA-N
MW372.42 g/mol
LogP-2.16
Rot. Bonds5

About (1S,3S,4R,5R)-N-(2-amino-2-oxoethyl)-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide

(1S,3S,4R,5R)-N-(2-amino-2-oxoethyl)-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide (PubChem CID 11865651) has the molecular formula C16H28N4O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is (1S,3S,4R,5R)-N-(2-amino-2-oxoethyl)-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3S,4R,5R)-N-(2-amino-2-oxoethyl)-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide
PubChem CID11865651
Molecular FormulaC16H28N4O6
Molecular Weight372.42 g/mol
Exact Mass372.20
IUPAC Name(1S,3S,4R,5R)-N-(2-amino-2-oxoethyl)-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide
SMILESNC(=O)CNC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)NC2CCCCC2)C1
InChIInChI=1S/C16H28N4O6/c17-12(22)8-18-14(24)16(26)6-10(13(23)11(21)7-16)20-15(25)19-9-4-2-1-3-5-9/h9-11,13,21,23,26H,1-8H2,(H2,17,22)(H,18,24)(H2,19,20,25)/t10-,11+,13+,16-/m0/s1
InChIKeySOFKNPJWARYBQE-IQDSPRDJSA-N
XLogP-2.16
TPSA174.01 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.42
LogP ≤ 5-2.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze (1S,3S,4R,5R)-N-(2-amino-2-oxoethyl)-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

[5-[(2-amino-2-oxoethyl)carbamoyl]-3-(cyclohexylcarbamoylamino)-2,5-dihydroxycyclohexyl] N-prop-2-enylcarbamate
CID 3451938
(1S,3S,4R,5R)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide
CID 7127882
methyl 2-[[3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexanecarbonyl]amino]-3-methylbutanoate
CID 3870956
[(1R,2R,3S,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-3-(cyclohexylcarbamoylamino)-5-hydroxy-2-(prop-2-enylcarbamoyloxy)cyclohexyl] N-prop-2-enylcarbamate
CID 44716551
(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
1-[2-(aminomethyl)cyclohexyl]-3-cyclobutylurea
CID 116658641
1-(2-aminocyclohexyl)-3-cyclohexylurea
CID 61036875
1-cyclobutyl-3-cyclohexylurea
CID 17217147
1-[(1R,2R)-2-aminocyclohexyl]-3-cyclobutylurea
CID 102724961
2-(cyclohexylamino)acetamide
CID 13444045
1-cyclooctyl-3-[(1S,3R)-3-[(cyclooctylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea
CID 27210531
1-[[4-(aminomethyl)phenyl]methyl]-3-cyclohexylurea
CID 54936547

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,5R)-N-(2-amino-2-oxoethyl)-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide?
The IUPAC name of (1S,3S,4R,5R)-N-(2-amino-2-oxoethyl)-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide (CID 11865651) is (1S,3S,4R,5R)-N-(2-amino-2-oxoethyl)-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3S,4R,5R)-N-(2-amino-2-oxoethyl)-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide?
The canonical SMILES for (1S,3S,4R,5R)-N-(2-amino-2-oxoethyl)-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide is NC(=O)CNC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)NC2CCCCC2)C1.
What is the InChIKey of (1S,3S,4R,5R)-N-(2-amino-2-oxoethyl)-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide?
The InChIKey is SOFKNPJWARYBQE-IQDSPRDJSA-N. The full InChI is InChI=1S/C16H28N4O6/c17-12(22)8-18-14(24)16(26)6-10(13(23)11(21)7-16)20-15(25)19-9-4-2-1-3-5-9/h9-11,13,21,23,26H,1-8H2,(H2,17,22)(H,18,24)(H2,19,20,25)/t10-,11+,13+,16-/m0/s1.
What are the key properties of (1S,3S,4R,5R)-N-(2-amino-2-oxoethyl)-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide?
(1S,3S,4R,5R)-N-(2-amino-2-oxoethyl)-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide has a molecular weight of 372.42 g/mol, XLogP of -2.16, 5 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,5R)-N-(2-amino-2-oxoethyl)-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 11865651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).