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

C25H30N4O7 — CID 11880092

IUPAC(1S,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide
SMILESCC(=O)c1ccc(NC(=O)N[C@H]2C[C@@](O)(C(=O)N[C@H](Cc3ccccc3)C(N)=O)C[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C25H30N4O7/c1-14(30)16-7-9-17(10-8-16)27-24(35)29-19-12-25(36,13-20(31)21(19)32)23(34)28-18(22(26)33)11-15-5-3-2-4-6-15/h2-10,18-21,31-32,36H,11-13H2,1H3,(H2,26,33)(H,28,34)(H2,27,29,35)/t18-,19+,20-,21-,25+/m1/s1
InChIKeyIFVSTIDXHFIVJW-JFHULYJISA-N
MW498.54 g/mol
LogP-0.16
Rot. Bonds8

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

(1S,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide (PubChem CID 11880092) has the molecular formula C25H30N4O7 and a molecular weight of 498.54 g/mol. Its IUPAC name is (1S,3S,4R,5R)-3-[(4-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-[(4-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide
PubChem CID11880092
Molecular FormulaC25H30N4O7
Molecular Weight498.54 g/mol
Exact Mass498.21
IUPAC Name(1S,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide
SMILESCC(=O)c1ccc(NC(=O)N[C@H]2C[C@@](O)(C(=O)N[C@H](Cc3ccccc3)C(N)=O)C[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C25H30N4O7/c1-14(30)16-7-9-17(10-8-16)27-24(35)29-19-12-25(36,13-20(31)21(19)32)23(34)28-18(22(26)33)11-15-5-3-2-4-6-15/h2-10,18-21,31-32,36H,11-13H2,1H3,(H2,26,33)(H,28,34)(H2,27,29,35)/t18-,19+,20-,21-,25+/m1/s1
InChIKeyIFVSTIDXHFIVJW-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-[(4-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,5R)-3-[(4-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-[(4-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide (CID 11880092) is (1S,3S,4R,5R)-3-[(4-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-[(4-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-[(4-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide is CC(=O)c1ccc(NC(=O)N[C@H]2C[C@@](O)(C(=O)N[C@H](Cc3ccccc3)C(N)=O)C[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of (1S,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide?
The InChIKey is IFVSTIDXHFIVJW-JFHULYJISA-N. The full InChI is InChI=1S/C25H30N4O7/c1-14(30)16-7-9-17(10-8-16)27-24(35)29-19-12-25(36,13-20(31)21(19)32)23(34)28-18(22(26)33)11-15-5-3-2-4-6-15/h2-10,18-21,31-32,36H,11-13H2,1H3,(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-[(4-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide?
(1S,3S,4R,5R)-3-[(4-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-[(4-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 11880092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).