(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-4-[(1R,3S)-3-cyclohexylcyclohexyl]-2-[(1S)-1-hydroxyethyl]-4-oxobutanamide

C25H44N2O4 — CID 158185680

IUPAC(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-4-[(1R,3S)-3-cyclohexylcyclohexyl]-2-[(1S)-1-hydroxyethyl]-4-oxobutanamide
SMILESCC(C)C(=O)[C@H](CCN)NC(=O)[C@@H](CC(=O)[C@@H]1CCC[C@H](C2CCCCC2)C1)[C@H](C)O
InChIInChI=1S/C25H44N2O4/c1-16(2)24(30)22(12-13-26)27-25(31)21(17(3)28)15-23(29)20-11-7-10-19(14-20)18-8-5-4-6-9-18/h16-22,28H,4-15,26H2,1-3H3,(H,27,31)/t17-,19-,20+,21-,22-/m0/s1
InChIKeyFZCMNYBAAUKZRE-OCVXTVMPSA-N
MW436.64 g/mol
LogP3.39
Rot. Bonds11

About (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-4-[(1R,3S)-3-cyclohexylcyclohexyl]-2-[(1S)-1-hydroxyethyl]-4-oxobutanamide

(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-4-[(1R,3S)-3-cyclohexylcyclohexyl]-2-[(1S)-1-hydroxyethyl]-4-oxobutanamide (PubChem CID 158185680) has the molecular formula C25H44N2O4 and a molecular weight of 436.64 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-4-[(1R,3S)-3-cyclohexylcyclohexyl]-2-[(1S)-1-hydroxyethyl]-4-oxobutanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-4-[(1R,3S)-3-cyclohexylcyclohexyl]-2-[(1S)-1-hydroxyethyl]-4-oxobutanamide
PubChem CID158185680
Molecular FormulaC25H44N2O4
Molecular Weight436.64 g/mol
Exact Mass436.33
IUPAC Name(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-4-[(1R,3S)-3-cyclohexylcyclohexyl]-2-[(1S)-1-hydroxyethyl]-4-oxobutanamide
SMILESCC(C)C(=O)[C@H](CCN)NC(=O)[C@@H](CC(=O)[C@@H]1CCC[C@H](C2CCCCC2)C1)[C@H](C)O
InChIInChI=1S/C25H44N2O4/c1-16(2)24(30)22(12-13-26)27-25(31)21(17(3)28)15-23(29)20-11-7-10-19(14-20)18-8-5-4-6-9-18/h16-22,28H,4-15,26H2,1-3H3,(H,27,31)/t17-,19-,20+,21-,22-/m0/s1
InChIKeyFZCMNYBAAUKZRE-OCVXTVMPSA-N
XLogP3.39
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.64
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-4-[(1R,3S)-3-cyclohexylcyclohexyl]-2-[(1S)-1-hydroxyethyl]-4-oxobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-4-[(1R,3S)-3-cyclohexylcyclohexyl]-2-[(1S)-1-hydroxyethyl]-4-oxobutanamide?
The IUPAC name of (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-4-[(1R,3S)-3-cyclohexylcyclohexyl]-2-[(1S)-1-hydroxyethyl]-4-oxobutanamide (CID 158185680) is (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-4-[(1R,3S)-3-cyclohexylcyclohexyl]-2-[(1S)-1-hydroxyethyl]-4-oxobutanamide.
What is the SMILES notation for (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-4-[(1R,3S)-3-cyclohexylcyclohexyl]-2-[(1S)-1-hydroxyethyl]-4-oxobutanamide?
The canonical SMILES for (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-4-[(1R,3S)-3-cyclohexylcyclohexyl]-2-[(1S)-1-hydroxyethyl]-4-oxobutanamide is CC(C)C(=O)[C@H](CCN)NC(=O)[C@@H](CC(=O)[C@@H]1CCC[C@H](C2CCCCC2)C1)[C@H](C)O.
What is the InChIKey of (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-4-[(1R,3S)-3-cyclohexylcyclohexyl]-2-[(1S)-1-hydroxyethyl]-4-oxobutanamide?
The InChIKey is FZCMNYBAAUKZRE-OCVXTVMPSA-N. The full InChI is InChI=1S/C25H44N2O4/c1-16(2)24(30)22(12-13-26)27-25(31)21(17(3)28)15-23(29)20-11-7-10-19(14-20)18-8-5-4-6-9-18/h16-22,28H,4-15,26H2,1-3H3,(H,27,31)/t17-,19-,20+,21-,22-/m0/s1.
What are the key properties of (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-4-[(1R,3S)-3-cyclohexylcyclohexyl]-2-[(1S)-1-hydroxyethyl]-4-oxobutanamide?
(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-4-[(1R,3S)-3-cyclohexylcyclohexyl]-2-[(1S)-1-hydroxyethyl]-4-oxobutanamide has a molecular weight of 436.64 g/mol, XLogP of 3.39, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-4-[(1R,3S)-3-cyclohexylcyclohexyl]-2-[(1S)-1-hydroxyethyl]-4-oxobutanamide is sourced from PubChem (CID 158185680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).