(1S,3S,4R,5R)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide

C21H32N4O6S — CID 7134492

IUPAC(1S,3S,4R,5R)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide
SMILESNC(=O)[C@H](Cc1cccs1)NC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)NC2CCCCC2)C1
InChIInChI=1S/C21H32N4O6S/c22-18(28)14(9-13-7-4-8-32-13)24-19(29)21(31)10-15(17(27)16(26)11-21)25-20(30)23-12-5-2-1-3-6-12/h4,7-8,12,14-17,26-27,31H,1-3,5-6,9-11H2,(H2,22,28)(H,24,29)(H2,23,25,30)/t14-,15-,16+,17+,21-/m0/s1
InChIKeyFFGXZSWVOZSMQK-YYYYNJOWSA-N
MW468.58 g/mol
LogP-0.49
Rot. Bonds7

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

(1S,3S,4R,5R)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide (PubChem CID 7134492) has the molecular formula C21H32N4O6S and a molecular weight of 468.58 g/mol. Its IUPAC name is (1S,3S,4R,5R)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3S,4R,5R)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide
PubChem CID7134492
Molecular FormulaC21H32N4O6S
Molecular Weight468.58 g/mol
Exact Mass468.20
IUPAC Name(1S,3S,4R,5R)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide
SMILESNC(=O)[C@H](Cc1cccs1)NC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)NC2CCCCC2)C1
InChIInChI=1S/C21H32N4O6S/c22-18(28)14(9-13-7-4-8-32-13)24-19(29)21(31)10-15(17(27)16(26)11-21)25-20(30)23-12-5-2-1-3-6-12/h4,7-8,12,14-17,26-27,31H,1-3,5-6,9-11H2,(H2,22,28)(H,24,29)(H2,23,25,30)/t14-,15-,16+,17+,21-/m0/s1
InChIKeyFFGXZSWVOZSMQK-YYYYNJOWSA-N
XLogP-0.49
TPSA174.01 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 5-0.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-3-[(3-fluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide
CID 3870962
(1S,3S,4R,5R)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide
CID 7127882
[(2S)-1-[[(1S,2R,3R,5S)-5-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamoyl]-2,3,5-trihydroxycyclohexyl]amino]-4-methyl-1-oxopentan-2-yl]-methylazanium
CID 11882555
N-[5-[(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-2-methoxy-4-methylsulfanylbenzamide
CID 3724192
(1S,3S,4R,5R)-N-(2-amino-2-oxoethyl)-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide
CID 11865651
N-[5-[[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]-2,3,5-trihydroxycyclohexyl]thiophene-2-carboxamide
CID 3830303
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)-3-[(3-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide
CID 11912286
N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide
CID 5019984
1-[2-(hydroxymethyl)cyclohexyl]-3-(thiophen-2-ylmethyl)urea
CID 111630265
(2S)-2-(cyclooctylcarbamoylamino)-3-(4-hydroxyphenyl)propanamide
CID 119074984
N-cyclooctyl-2-thiophen-2-ylacetamide
CID 17256729

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,5R)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide?
The IUPAC name of (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) is (1S,3S,4R,5R)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3S,4R,5R)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide?
The canonical SMILES for (1S,3S,4R,5R)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide is NC(=O)[C@H](Cc1cccs1)NC(=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-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide?
The InChIKey is FFGXZSWVOZSMQK-YYYYNJOWSA-N. The full InChI is InChI=1S/C21H32N4O6S/c22-18(28)14(9-13-7-4-8-32-13)24-19(29)21(31)10-15(17(27)16(26)11-21)25-20(30)23-12-5-2-1-3-6-12/h4,7-8,12,14-17,26-27,31H,1-3,5-6,9-11H2,(H2,22,28)(H,24,29)(H2,23,25,30)/t14-,15-,16+,17+,21-/m0/s1.
What are the key properties of (1S,3S,4R,5R)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide?
(1S,3S,4R,5R)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide has a molecular weight of 468.58 g/mol, XLogP of -0.49, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,5R)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 7134492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).