(2R)-3-[[benzyl(methylsulfonyl)amino]carbamoyl]-5-methyl-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide

C30H41N3O6S — CID 54489304

IUPAC(2R)-3-[[benzyl(methylsulfonyl)amino]carbamoyl]-5-methyl-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide
SMILESCC(C)CC(C(=O)NN(Cc1ccccc1)S(C)(=O)=O)[C@@H](CC=Cc1ccccc1)C(=O)NO[C@H]1CCCCO1
InChIInChI=1S/C30H41N3O6S/c1-23(2)21-27(29(34)31-33(40(3,36)37)22-25-15-8-5-9-16-25)26(18-12-17-24-13-6-4-7-14-24)30(35)32-39-28-19-10-11-20-38-28/h4-9,12-17,23,26-28H,10-11,18-22H2,1-3H3,(H,31,34)(H,32,35)/t26-,27?,28+/m1/s1
InChIKeyXUPAXMVRBBYZIF-UNQNHFTRSA-N
MW571.74 g/mol
LogP4.44
Rot. Bonds14

About (2R)-3-[[benzyl(methylsulfonyl)amino]carbamoyl]-5-methyl-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide

(2R)-3-[[benzyl(methylsulfonyl)amino]carbamoyl]-5-methyl-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide (PubChem CID 54489304) has the molecular formula C30H41N3O6S and a molecular weight of 571.74 g/mol. Its IUPAC name is (2R)-3-[[benzyl(methylsulfonyl)amino]carbamoyl]-5-methyl-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide.

Molecular Properties

Compound Name(2R)-3-[[benzyl(methylsulfonyl)amino]carbamoyl]-5-methyl-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide
PubChem CID54489304
Molecular FormulaC30H41N3O6S
Molecular Weight571.74 g/mol
Exact Mass571.27
IUPAC Name(2R)-3-[[benzyl(methylsulfonyl)amino]carbamoyl]-5-methyl-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide
SMILESCC(C)CC(C(=O)NN(Cc1ccccc1)S(C)(=O)=O)[C@@H](CC=Cc1ccccc1)C(=O)NO[C@H]1CCCCO1
InChIInChI=1S/C30H41N3O6S/c1-23(2)21-27(29(34)31-33(40(3,36)37)22-25-15-8-5-9-16-25)26(18-12-17-24-13-6-4-7-14-24)30(35)32-39-28-19-10-11-20-38-28/h4-9,12-17,23,26-28H,10-11,18-22H2,1-3H3,(H,31,34)(H,32,35)/t26-,27?,28+/m1/s1
InChIKeyXUPAXMVRBBYZIF-UNQNHFTRSA-N
XLogP4.44
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.74
LogP ≤ 54.44
H-Bond Donors ≤ 52
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-3-[[methylsulfonyl(3-phenylprop-2-enyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
CID 173231835
(2S,3R)-3-(hydrazinecarbonyl)-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
CID 154163621
(2R)-5-methyl-3-[(N-methylsulfonyl-4-nitroanilino)carbamoyl]-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide
CID 54344201
(2S,3R)-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)-3-[(propan-2-ylamino)carbamoyl]hexanamide
CID 150531433
(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]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-[(E)-3-phenylprop-2-enyl]hexanamide
CID 139917369
(2S)-2-[(2R)-3-cyclopentyl-1-(2-methylsulfonyl-2-phenylhydrazinyl)-1-oxopropan-2-yl]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide
CID 173231659
(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)-5-methyl-3-[[2-methylpropyl-(2-pyrrolidin-1-ylacetyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
CID 86756914
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
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[benzyl(methylsulfonyl)amino]carbamoyl]-5-methyl-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide?
The IUPAC name of (2R)-3-[[benzyl(methylsulfonyl)amino]carbamoyl]-5-methyl-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide (CID 54489304) is (2R)-3-[[benzyl(methylsulfonyl)amino]carbamoyl]-5-methyl-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide.
What is the SMILES notation for (2R)-3-[[benzyl(methylsulfonyl)amino]carbamoyl]-5-methyl-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide?
The canonical SMILES for (2R)-3-[[benzyl(methylsulfonyl)amino]carbamoyl]-5-methyl-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide is CC(C)CC(C(=O)NN(Cc1ccccc1)S(C)(=O)=O)[C@@H](CC=Cc1ccccc1)C(=O)NO[C@H]1CCCCO1.
What is the InChIKey of (2R)-3-[[benzyl(methylsulfonyl)amino]carbamoyl]-5-methyl-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide?
The InChIKey is XUPAXMVRBBYZIF-UNQNHFTRSA-N. The full InChI is InChI=1S/C30H41N3O6S/c1-23(2)21-27(29(34)31-33(40(3,36)37)22-25-15-8-5-9-16-25)26(18-12-17-24-13-6-4-7-14-24)30(35)32-39-28-19-10-11-20-38-28/h4-9,12-17,23,26-28H,10-11,18-22H2,1-3H3,(H,31,34)(H,32,35)/t26-,27?,28+/m1/s1.
What are the key properties of (2R)-3-[[benzyl(methylsulfonyl)amino]carbamoyl]-5-methyl-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide?
(2R)-3-[[benzyl(methylsulfonyl)amino]carbamoyl]-5-methyl-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide has a molecular weight of 571.74 g/mol, XLogP of 4.44, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[benzyl(methylsulfonyl)amino]carbamoyl]-5-methyl-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide is sourced from PubChem (CID 54489304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).