(1S,3S,4R,5R)-3-[(3-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide

C25H30N4O7 — CID 11912286

IUPAC(1S,3S,4R,5R)-3-[(3-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide
SMILESCC(=O)c1cccc(NC(=O)N[C@H]2C[C@@](O)(C(=O)N[C@H](Cc3ccccc3)C(N)=O)C[C@@H](O)[C@@H]2O)c1
InChIInChI=1S/C25H30N4O7/c1-14(30)16-8-5-9-17(11-16)27-24(35)29-19-12-25(36,13-20(31)21(19)32)23(34)28-18(22(26)33)10-15-6-3-2-4-7-15/h2-9,11,18-21,31-32,36H,10,12-13H2,1H3,(H2,26,33)(H,28,34)(H2,27,29,35)/t18-,19+,20-,21-,25+/m1/s1
InChIKeyOEDLMCMIFDKUEO-JFHULYJISA-N
MW498.54 g/mol
LogP-0.16
Rot. Bonds8

About (1S,3S,4R,5R)-3-[(3-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide

(1S,3S,4R,5R)-3-[(3-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide (PubChem CID 11912286) has the molecular formula C25H30N4O7 and a molecular weight of 498.54 g/mol. Its IUPAC name is (1S,3S,4R,5R)-3-[(3-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3S,4R,5R)-3-[(3-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide
PubChem CID11912286
Molecular FormulaC25H30N4O7
Molecular Weight498.54 g/mol
Exact Mass498.21
IUPAC Name(1S,3S,4R,5R)-3-[(3-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide
SMILESCC(=O)c1cccc(NC(=O)N[C@H]2C[C@@](O)(C(=O)N[C@H](Cc3ccccc3)C(N)=O)C[C@@H](O)[C@@H]2O)c1
InChIInChI=1S/C25H30N4O7/c1-14(30)16-8-5-9-17(11-16)27-24(35)29-19-12-25(36,13-20(31)21(19)32)23(34)28-18(22(26)33)10-15-6-3-2-4-7-15/h2-9,11,18-21,31-32,36H,10,12-13H2,1H3,(H2,26,33)(H,28,34)(H2,27,29,35)/t18-,19+,20-,21-,25+/m1/s1
InChIKeyOEDLMCMIFDKUEO-JFHULYJISA-N
XLogP-0.16
TPSA191.08 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.54
LogP ≤ 5-0.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (1S,3S,4R,5R)-3-[(3-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide with MolForge

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Related Compounds

N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide
CID 5019984
(1S,3S,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-3-[(3-fluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide
CID 7050195
N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-3-[(3-fluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide
CID 3870962
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide
CID 3775244
(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-phenylpropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-2-methoxy-4-methylsulfanylbenzamide
CID 3721395
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
(2S)-2-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 941056
N-[5-[[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]-2,3,5-trihydroxycyclohexyl]thiophene-2-carboxamide
CID 3830303
(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-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide
CID 3804449
benzyl N-[(2S)-1-(3-acetylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 7613158

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,5R)-3-[(3-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide?
The IUPAC name of (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) is (1S,3S,4R,5R)-3-[(3-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3S,4R,5R)-3-[(3-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide?
The canonical SMILES for (1S,3S,4R,5R)-3-[(3-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide is CC(=O)c1cccc(NC(=O)N[C@H]2C[C@@](O)(C(=O)N[C@H](Cc3ccccc3)C(N)=O)C[C@@H](O)[C@@H]2O)c1.
What is the InChIKey of (1S,3S,4R,5R)-3-[(3-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide?
The InChIKey is OEDLMCMIFDKUEO-JFHULYJISA-N. The full InChI is InChI=1S/C25H30N4O7/c1-14(30)16-8-5-9-17(11-16)27-24(35)29-19-12-25(36,13-20(31)21(19)32)23(34)28-18(22(26)33)10-15-6-3-2-4-7-15/h2-9,11,18-21,31-32,36H,10,12-13H2,1H3,(H2,26,33)(H,28,34)(H2,27,29,35)/t18-,19+,20-,21-,25+/m1/s1.
What are the key properties of (1S,3S,4R,5R)-3-[(3-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide?
(1S,3S,4R,5R)-3-[(3-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide has a molecular weight of 498.54 g/mol, XLogP of -0.16, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,5R)-3-[(3-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 11912286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).