N-[5-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-2-methoxy-4-methylsulfanylbenzamide

C25H31N3O7S — CID 3721395

IUPACN-[5-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-2-methoxy-4-methylsulfanylbenzamide
SMILESCOc1cc(SC)ccc1C(=O)NC1CC(O)(C(=O)NC(Cc2ccccc2)C(N)=O)CC(O)C1O
InChIInChI=1S/C25H31N3O7S/c1-35-20-11-15(36-2)8-9-16(20)23(32)27-18-12-25(34,13-19(29)21(18)30)24(33)28-17(22(26)31)10-14-6-4-3-5-7-14/h3-9,11,17-19,21,29-30,34H,10,12-13H2,1-2H3,(H2,26,31)(H,27,32)(H,28,33)
InChIKeyNZEVNKYLRIGQNQ-UHFFFAOYSA-N
MW517.60 g/mol
LogP-0.03
Rot. Bonds9

About N-[5-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-2-methoxy-4-methylsulfanylbenzamide

N-[5-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-2-methoxy-4-methylsulfanylbenzamide (PubChem CID 3721395) has the molecular formula C25H31N3O7S and a molecular weight of 517.60 g/mol. Its IUPAC name is N-[5-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-2-methoxy-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[5-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-2-methoxy-4-methylsulfanylbenzamide
PubChem CID3721395
Molecular FormulaC25H31N3O7S
Molecular Weight517.60 g/mol
Exact Mass517.19
IUPAC NameN-[5-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-2-methoxy-4-methylsulfanylbenzamide
SMILESCOc1cc(SC)ccc1C(=O)NC1CC(O)(C(=O)NC(Cc2ccccc2)C(N)=O)CC(O)C1O
InChIInChI=1S/C25H31N3O7S/c1-35-20-11-15(36-2)8-9-16(20)23(32)27-18-12-25(34,13-19(29)21(18)30)24(33)28-17(22(26)31)10-14-6-4-3-5-7-14/h3-9,11,17-19,21,29-30,34H,10,12-13H2,1-2H3,(H2,26,31)(H,27,32)(H,28,33)
InChIKeyNZEVNKYLRIGQNQ-UHFFFAOYSA-N
XLogP-0.03
TPSA171.21 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.60
LogP ≤ 5-0.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-[(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-2-methoxy-4-methylsulfanylbenzamide
CID 3724192
(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-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
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
(4S)-5-amino-4-[[(3R,4R,5R)-4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]-5-oxopentanoate
CID 11882539
(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-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-3-[(3-fluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide
CID 3870962
2-methoxy-4-methylsulfanyl-N-(3,3,5-trimethylcyclohexyl)benzamide
CID 43926556
(4S)-4-[[(3R,4R,5R)-4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]-5-methoxy-5-oxopentanoic acid
CID 11880099

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-2-methoxy-4-methylsulfanylbenzamide?
The IUPAC name of N-[5-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-2-methoxy-4-methylsulfanylbenzamide (CID 3721395) is N-[5-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-2-methoxy-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[5-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-2-methoxy-4-methylsulfanylbenzamide?
The canonical SMILES for N-[5-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-2-methoxy-4-methylsulfanylbenzamide is COc1cc(SC)ccc1C(=O)NC1CC(O)(C(=O)NC(Cc2ccccc2)C(N)=O)CC(O)C1O.
What is the InChIKey of N-[5-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-2-methoxy-4-methylsulfanylbenzamide?
The InChIKey is NZEVNKYLRIGQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O7S/c1-35-20-11-15(36-2)8-9-16(20)23(32)27-18-12-25(34,13-19(29)21(18)30)24(33)28-17(22(26)31)10-14-6-4-3-5-7-14/h3-9,11,17-19,21,29-30,34H,10,12-13H2,1-2H3,(H2,26,31)(H,27,32)(H,28,33).
What are the key properties of N-[5-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-2-methoxy-4-methylsulfanylbenzamide?
N-[5-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-2-methoxy-4-methylsulfanylbenzamide has a molecular weight of 517.60 g/mol, XLogP of -0.03, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-2-methoxy-4-methylsulfanylbenzamide is sourced from PubChem (CID 3721395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).