N-[5-[[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]-2,3,5-trihydroxycyclohexyl]thiophene-2-carboxamide

C22H27N3O7S — CID 3830303

IUPACN-[5-[[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]-2,3,5-trihydroxycyclohexyl]thiophene-2-carboxamide
SMILESCOc1ccc(CC(NC(=O)C2(O)CC(O)C(O)C(NC(=O)c3cccs3)C2)C(N)=O)cc1
InChIInChI=1S/C22H27N3O7S/c1-32-13-6-4-12(5-7-13)9-14(19(23)28)25-21(30)22(31)10-15(18(27)16(26)11-22)24-20(29)17-3-2-8-33-17/h2-8,14-16,18,26-27,31H,9-11H2,1H3,(H2,23,28)(H,24,29)(H,25,30)
InChIKeyAEPWNSKCCLSALJ-UHFFFAOYSA-N
MW477.54 g/mol
LogP-0.69
Rot. Bonds8

About N-[5-[[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]-2,3,5-trihydroxycyclohexyl]thiophene-2-carboxamide

N-[5-[[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]-2,3,5-trihydroxycyclohexyl]thiophene-2-carboxamide (PubChem CID 3830303) has the molecular formula C22H27N3O7S and a molecular weight of 477.54 g/mol. Its IUPAC name is N-[5-[[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]-2,3,5-trihydroxycyclohexyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]-2,3,5-trihydroxycyclohexyl]thiophene-2-carboxamide
PubChem CID3830303
Molecular FormulaC22H27N3O7S
Molecular Weight477.54 g/mol
Exact Mass477.16
IUPAC NameN-[5-[[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]-2,3,5-trihydroxycyclohexyl]thiophene-2-carboxamide
SMILESCOc1ccc(CC(NC(=O)C2(O)CC(O)C(O)C(NC(=O)c3cccs3)C2)C(N)=O)cc1
InChIInChI=1S/C22H27N3O7S/c1-32-13-6-4-12(5-7-13)9-14(19(23)28)25-21(30)22(31)10-15(18(27)16(26)11-22)24-20(29)17-3-2-8-33-17/h2-8,14-16,18,26-27,31H,9-11H2,1H3,(H2,23,28)(H,24,29)(H,25,30)
InChIKeyAEPWNSKCCLSALJ-UHFFFAOYSA-N
XLogP-0.69
TPSA171.21 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.54
LogP ≤ 5-0.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

(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
N-[5-[(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-2-methoxy-4-methylsulfanylbenzamide
CID 3724192
N-[5-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-2-methoxy-4-methylsulfanylbenzamide
CID 3721395
[(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-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide
CID 3775244
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)-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-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[(3,5-dimethoxyphenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide
CID 3799608
N-[(2S)-1-[2-(4-methoxyphenoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 24504234
(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
N-[1-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 24682463
3-(4-methoxyphenyl)-2-(methylamino)propanamide
CID 19003692

Frequently Asked Questions

What is the IUPAC name of N-[5-[[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]-2,3,5-trihydroxycyclohexyl]thiophene-2-carboxamide?
The IUPAC name of N-[5-[[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]-2,3,5-trihydroxycyclohexyl]thiophene-2-carboxamide (CID 3830303) is N-[5-[[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]-2,3,5-trihydroxycyclohexyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[5-[[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]-2,3,5-trihydroxycyclohexyl]thiophene-2-carboxamide?
The canonical SMILES for N-[5-[[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]-2,3,5-trihydroxycyclohexyl]thiophene-2-carboxamide is COc1ccc(CC(NC(=O)C2(O)CC(O)C(O)C(NC(=O)c3cccs3)C2)C(N)=O)cc1.
What is the InChIKey of N-[5-[[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]-2,3,5-trihydroxycyclohexyl]thiophene-2-carboxamide?
The InChIKey is AEPWNSKCCLSALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O7S/c1-32-13-6-4-12(5-7-13)9-14(19(23)28)25-21(30)22(31)10-15(18(27)16(26)11-22)24-20(29)17-3-2-8-33-17/h2-8,14-16,18,26-27,31H,9-11H2,1H3,(H2,23,28)(H,24,29)(H,25,30).
What are the key properties of N-[5-[[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]-2,3,5-trihydroxycyclohexyl]thiophene-2-carboxamide?
N-[5-[[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]-2,3,5-trihydroxycyclohexyl]thiophene-2-carboxamide has a molecular weight of 477.54 g/mol, XLogP of -0.69, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]-2,3,5-trihydroxycyclohexyl]thiophene-2-carboxamide is sourced from PubChem (CID 3830303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).