N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide

C24H29N3O8S — CID 3775244

IUPACN-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide
SMILESNC(=O)C(Cc1ccccc1)NC(=O)C1(O)CC(O)C(O)C(NC(=O)CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C24H29N3O8S/c25-22(31)17(11-15-7-3-1-4-8-15)27-23(32)24(33)12-18(21(30)19(28)13-24)26-20(29)14-36(34,35)16-9-5-2-6-10-16/h1-10,17-19,21,28,30,33H,11-14H2,(H2,25,31)(H,26,29)(H,27,32)
InChIKeyWTWJULXZZPLLOS-UHFFFAOYSA-N
MW519.58 g/mol
LogP-1.60
Rot. Bonds9

About N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide

N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide (PubChem CID 3775244) has the molecular formula C24H29N3O8S and a molecular weight of 519.58 g/mol. Its IUPAC name is N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide
PubChem CID3775244
Molecular FormulaC24H29N3O8S
Molecular Weight519.58 g/mol
Exact Mass519.17
IUPAC NameN-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide
SMILESNC(=O)C(Cc1ccccc1)NC(=O)C1(O)CC(O)C(O)C(NC(=O)CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C24H29N3O8S/c25-22(31)17(11-15-7-3-1-4-8-15)27-23(32)24(33)12-18(21(30)19(28)13-24)26-20(29)14-36(34,35)16-9-5-2-6-10-16/h1-10,17-19,21,28,30,33H,11-14H2,(H2,25,31)(H,26,29)(H,27,32)
InChIKeyWTWJULXZZPLLOS-UHFFFAOYSA-N
XLogP-1.60
TPSA196.12 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.58
LogP ≤ 5-1.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

(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,5R)-3-acetamido-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide
CID 162914109
(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-[5-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-2-methoxy-4-methylsulfanylbenzamide
CID 3721395
N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide
CID 5019984
N-[5-[[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]-2,3,5-trihydroxycyclohexyl]thiophene-2-carboxamide
CID 3830303
N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide
CID 3804449
(1S,3S,4R,5R)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide
CID 7127882
[[4-[3-amino-2-[[2-[[2-(benzenesulfonyl)acetyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
CID 59875046
N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-3-[(3-fluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide
CID 3870962
[(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-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl]adamantane-1-carboxamide
CID 48735749

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide?
The IUPAC name of N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide (CID 3775244) is N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide.
What is the SMILES notation for N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide?
The canonical SMILES for N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide is NC(=O)C(Cc1ccccc1)NC(=O)C1(O)CC(O)C(O)C(NC(=O)CS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide?
The InChIKey is WTWJULXZZPLLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O8S/c25-22(31)17(11-15-7-3-1-4-8-15)27-23(32)24(33)12-18(21(30)19(28)13-24)26-20(29)14-36(34,35)16-9-5-2-6-10-16/h1-10,17-19,21,28,30,33H,11-14H2,(H2,25,31)(H,26,29)(H,27,32).
What are the key properties of N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide?
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide has a molecular weight of 519.58 g/mol, XLogP of -1.60, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 3775244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).