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

C27H50N2O4 — CID 160726427

IUPAC(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-[(3R)-3-octylcyclohexyl]-4-oxobutanamide
SMILESCCCCCCCC[C@@H]1CCCC(C(=O)C[C@H](C(=O)N[C@@H](CCN)C(=O)C(C)C)[C@H](C)O)C1
InChIInChI=1S/C27H50N2O4/c1-5-6-7-8-9-10-12-21-13-11-14-22(17-21)25(31)18-23(20(4)30)27(33)29-24(15-16-28)26(32)19(2)3/h19-24,30H,5-18,28H2,1-4H3,(H,29,33)/t20-,21+,22?,23-,24-/m0/s1
InChIKeyRTTUOOZMUINNNV-MZLDIGGJSA-N
MW466.71 g/mol
LogP4.56
Rot. Bonds17

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

(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-[(3R)-3-octylcyclohexyl]-4-oxobutanamide (PubChem CID 160726427) has the molecular formula C27H50N2O4 and a molecular weight of 466.71 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-[(3R)-3-octylcyclohexyl]-4-oxobutanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-[(3R)-3-octylcyclohexyl]-4-oxobutanamide
PubChem CID160726427
Molecular FormulaC27H50N2O4
Molecular Weight466.71 g/mol
Exact Mass466.38
IUPAC Name(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-[(3R)-3-octylcyclohexyl]-4-oxobutanamide
SMILESCCCCCCCC[C@@H]1CCCC(C(=O)C[C@H](C(=O)N[C@@H](CCN)C(=O)C(C)C)[C@H](C)O)C1
InChIInChI=1S/C27H50N2O4/c1-5-6-7-8-9-10-12-21-13-11-14-22(17-21)25(31)18-23(20(4)30)27(33)29-24(15-16-28)26(32)19(2)3/h19-24,30H,5-18,28H2,1-4H3,(H,29,33)/t20-,21+,22?,23-,24-/m0/s1
InChIKeyRTTUOOZMUINNNV-MZLDIGGJSA-N
XLogP4.56
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.71
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-[(3R)-3-octylcyclohexyl]-4-oxobutanamide?
The IUPAC name of (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-[(3R)-3-octylcyclohexyl]-4-oxobutanamide (CID 160726427) is (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-[(3R)-3-octylcyclohexyl]-4-oxobutanamide.
What is the SMILES notation for (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-[(3R)-3-octylcyclohexyl]-4-oxobutanamide?
The canonical SMILES for (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-[(3R)-3-octylcyclohexyl]-4-oxobutanamide is CCCCCCCC[C@@H]1CCCC(C(=O)C[C@H](C(=O)N[C@@H](CCN)C(=O)C(C)C)[C@H](C)O)C1.
What is the InChIKey of (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-[(3R)-3-octylcyclohexyl]-4-oxobutanamide?
The InChIKey is RTTUOOZMUINNNV-MZLDIGGJSA-N. The full InChI is InChI=1S/C27H50N2O4/c1-5-6-7-8-9-10-12-21-13-11-14-22(17-21)25(31)18-23(20(4)30)27(33)29-24(15-16-28)26(32)19(2)3/h19-24,30H,5-18,28H2,1-4H3,(H,29,33)/t20-,21+,22?,23-,24-/m0/s1.
What are the key properties of (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-[(3R)-3-octylcyclohexyl]-4-oxobutanamide?
(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-[(3R)-3-octylcyclohexyl]-4-oxobutanamide has a molecular weight of 466.71 g/mol, XLogP of 4.56, 17 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]-2-[(1S)-1-hydroxyethyl]-4-[(3R)-3-octylcyclohexyl]-4-oxobutanamide is sourced from PubChem (CID 160726427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).