(2S,3R)-3-[[[(2R)-2-aminopropanoyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-[(E)-3-phenylprop-2-enyl]hexanamide

C25H38N4O5 — CID 139917369

IUPAC(2S,3R)-3-[[[(2R)-2-aminopropanoyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-[(E)-3-phenylprop-2-enyl]hexanamide
SMILESCC(C)C[C@@H](C(=O)NNC(=O)[C@@H](C)N)[C@H](C/C=C/c1ccccc1)C(=O)NOC1CCCCO1
InChIInChI=1S/C25H38N4O5/c1-17(2)16-21(24(31)28-27-23(30)18(3)26)20(13-9-12-19-10-5-4-6-11-19)25(32)29-34-22-14-7-8-15-33-22/h4-6,9-12,17-18,20-22H,7-8,13-16,26H2,1-3H3,(H,27,30)(H,28,31)(H,29,32)/b12-9+/t18-,20+,21-,22?/m1/s1
InChIKeyCUXBEZUWMHMVDD-SUTLHVSASA-N
MW474.60 g/mol
LogP2.44
Rot. Bonds11

About (2S,3R)-3-[[[(2R)-2-aminopropanoyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-[(E)-3-phenylprop-2-enyl]hexanamide

(2S,3R)-3-[[[(2R)-2-aminopropanoyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-[(E)-3-phenylprop-2-enyl]hexanamide (PubChem CID 139917369) has the molecular formula C25H38N4O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is (2S,3R)-3-[[[(2R)-2-aminopropanoyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-[(E)-3-phenylprop-2-enyl]hexanamide.

Molecular Properties

Compound Name(2S,3R)-3-[[[(2R)-2-aminopropanoyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-[(E)-3-phenylprop-2-enyl]hexanamide
PubChem CID139917369
Molecular FormulaC25H38N4O5
Molecular Weight474.60 g/mol
Exact Mass474.28
IUPAC Name(2S,3R)-3-[[[(2R)-2-aminopropanoyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-[(E)-3-phenylprop-2-enyl]hexanamide
SMILESCC(C)C[C@@H](C(=O)NNC(=O)[C@@H](C)N)[C@H](C/C=C/c1ccccc1)C(=O)NOC1CCCCO1
InChIInChI=1S/C25H38N4O5/c1-17(2)16-21(24(31)28-27-23(30)18(3)26)20(13-9-12-19-10-5-4-6-11-19)25(32)29-34-22-14-7-8-15-33-22/h4-6,9-12,17-18,20-22H,7-8,13-16,26H2,1-3H3,(H,27,30)(H,28,31)(H,29,32)/b12-9+/t18-,20+,21-,22?/m1/s1
InChIKeyCUXBEZUWMHMVDD-SUTLHVSASA-N
XLogP2.44
TPSA131.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)-3-[(propan-2-ylamino)carbamoyl]hexanamide
CID 150531433
(2S,3R)-3-(hydrazinecarbonyl)-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
CID 154163621
(2R,3S)-3-[[[(2R)-2-aminopropanoyl]-cyclopentylamino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
CID 173232881
(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-[2-(oxan-2-yloxy)ethyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
CID 173233258
(2S,3R)-5-methyl-3-[[methylsulfonyl(3-phenylprop-2-enyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
CID 173231835
(2R)-3-[[benzyl(methylsulfonyl)amino]carbamoyl]-5-methyl-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide
CID 54489304
(2R,3S)-N-(2,6-dioxo-1,3-diazinan-1-yl)-2-(2-methylpropyl)-N'-(oxan-2-yloxy)-3-[(E)-3-phenylprop-2-enyl]butanediamide
CID 160535226
(2S)-5-methyl-3-[[2-methylpropyl-(2-pyrrolidin-1-ylacetyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
CID 86756914
(2R)-5-methyl-3-[(N-methylsulfonyl-4-nitroanilino)carbamoyl]-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide
CID 54344201
(2S)-2-[(2R)-1-[2-[(2R)-2-aminopropanoyl]-2-(2-methylpropyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide
CID 173233176
tert-butyl N-[(2S)-4-methyl-1-[2-methylpropyl-[[(E,2R,3S)-2-(2-methylpropyl)-3-(oxan-2-yloxycarbamoyl)-6-phenylhex-5-enoyl]amino]amino]-1-oxopentan-2-yl]carbamate
CID 139917394
(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-propylamino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide;4-methylbenzenesulfonic acid
CID 173233139

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[[[(2R)-2-aminopropanoyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-[(E)-3-phenylprop-2-enyl]hexanamide?
The IUPAC name of (2S,3R)-3-[[[(2R)-2-aminopropanoyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-[(E)-3-phenylprop-2-enyl]hexanamide (CID 139917369) is (2S,3R)-3-[[[(2R)-2-aminopropanoyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-[(E)-3-phenylprop-2-enyl]hexanamide.
What is the SMILES notation for (2S,3R)-3-[[[(2R)-2-aminopropanoyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-[(E)-3-phenylprop-2-enyl]hexanamide?
The canonical SMILES for (2S,3R)-3-[[[(2R)-2-aminopropanoyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-[(E)-3-phenylprop-2-enyl]hexanamide is CC(C)C[C@@H](C(=O)NNC(=O)[C@@H](C)N)[C@H](C/C=C/c1ccccc1)C(=O)NOC1CCCCO1.
What is the InChIKey of (2S,3R)-3-[[[(2R)-2-aminopropanoyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-[(E)-3-phenylprop-2-enyl]hexanamide?
The InChIKey is CUXBEZUWMHMVDD-SUTLHVSASA-N. The full InChI is InChI=1S/C25H38N4O5/c1-17(2)16-21(24(31)28-27-23(30)18(3)26)20(13-9-12-19-10-5-4-6-11-19)25(32)29-34-22-14-7-8-15-33-22/h4-6,9-12,17-18,20-22H,7-8,13-16,26H2,1-3H3,(H,27,30)(H,28,31)(H,29,32)/b12-9+/t18-,20+,21-,22?/m1/s1.
What are the key properties of (2S,3R)-3-[[[(2R)-2-aminopropanoyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-[(E)-3-phenylprop-2-enyl]hexanamide?
(2S,3R)-3-[[[(2R)-2-aminopropanoyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-[(E)-3-phenylprop-2-enyl]hexanamide has a molecular weight of 474.60 g/mol, XLogP of 2.44, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[[[(2R)-2-aminopropanoyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-[(E)-3-phenylprop-2-enyl]hexanamide is sourced from PubChem (CID 139917369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).