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

C22H32N4O7 — CID 7114646

IUPAC(1S,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide
SMILESCC(=O)c1ccc(NC(=O)N[C@H]2C[C@@](O)(C(=O)N[C@H](CC(C)C)C(N)=O)C[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C22H32N4O7/c1-11(2)8-15(19(23)30)25-20(31)22(33)9-16(18(29)17(28)10-22)26-21(32)24-14-6-4-13(5-7-14)12(3)27/h4-7,11,15-18,28-29,33H,8-10H2,1-3H3,(H2,23,30)(H,25,31)(H2,24,26,32)/t15-,16+,17-,18-,22+/m1/s1
InChIKeyCWOFIXSKWXOBHX-HUTLHSBBSA-N
MW464.52 g/mol
LogP-0.36
Rot. Bonds8

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

(1S,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide (PubChem CID 7114646) has the molecular formula C22H32N4O7 and a molecular weight of 464.52 g/mol. Its IUPAC name is (1S,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide
PubChem CID7114646
Molecular FormulaC22H32N4O7
Molecular Weight464.52 g/mol
Exact Mass464.23
IUPAC Name(1S,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide
SMILESCC(=O)c1ccc(NC(=O)N[C@H]2C[C@@](O)(C(=O)N[C@H](CC(C)C)C(N)=O)C[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C22H32N4O7/c1-11(2)8-15(19(23)30)25-20(31)22(33)9-16(18(29)17(28)10-22)26-21(32)24-14-6-4-13(5-7-14)12(3)27/h4-7,11,15-18,28-29,33H,8-10H2,1-3H3,(H2,23,30)(H,25,31)(H2,24,26,32)/t15-,16+,17-,18-,22+/m1/s1
InChIKeyCWOFIXSKWXOBHX-HUTLHSBBSA-N
XLogP-0.36
TPSA191.08 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 5-0.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (1S,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-4-methyl-1-oxopentan-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-4-methyl-1-oxopentan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide?
The IUPAC name of (1S,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide (CID 7114646) is (1S,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-4-methyl-1-oxopentan-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-4-methyl-1-oxopentan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide?
The canonical SMILES for (1S,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-4-methyl-1-oxopentan-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](CC(C)C)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-4-methyl-1-oxopentan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide?
The InChIKey is CWOFIXSKWXOBHX-HUTLHSBBSA-N. The full InChI is InChI=1S/C22H32N4O7/c1-11(2)8-15(19(23)30)25-20(31)22(33)9-16(18(29)17(28)10-22)26-21(32)24-14-6-4-13(5-7-14)12(3)27/h4-7,11,15-18,28-29,33H,8-10H2,1-3H3,(H2,23,30)(H,25,31)(H2,24,26,32)/t15-,16+,17-,18-,22+/m1/s1.
What are the key properties of (1S,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide?
(1S,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide has a molecular weight of 464.52 g/mol, XLogP of -0.36, 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-4-methyl-1-oxopentan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 7114646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).