(2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3-[(2E)-2-[2-(diethylamino)ethylidene]pentyl]sulfanylpropanoyl]-methylamino]-4-hydroxy-4-methylpentanamide

C26H50N4O4S — CID 118889759

IUPAC(2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3-[(2E)-2-[2-(diethylamino)ethylidene]pentyl]sulfanylpropanoyl]-methylamino]-4-hydroxy-4-methylpentanamide
SMILESCCCC(=O)N(C)[C@H](CSC/C(=C/CN(CC)CC)CCC)C(=O)N(C)[C@@H](CC(C)(C)O)C(N)=O
InChIInChI=1S/C26H50N4O4S/c1-9-13-20(15-16-30(11-3)12-4)18-35-19-22(28(7)23(31)14-10-2)25(33)29(8)21(24(27)32)17-26(5,6)34/h15,21-22,34H,9-14,16-19H2,1-8H3,(H2,27,32)/b20-15+/t21-,22+/m0/s1
InChIKeyVIXXNJJYBNBCCJ-SGSLGHJISA-N
MW514.78 g/mol
LogP2.89
Rot. Bonds18

About (2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3-[(2E)-2-[2-(diethylamino)ethylidene]pentyl]sulfanylpropanoyl]-methylamino]-4-hydroxy-4-methylpentanamide

(2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3-[(2E)-2-[2-(diethylamino)ethylidene]pentyl]sulfanylpropanoyl]-methylamino]-4-hydroxy-4-methylpentanamide (PubChem CID 118889759) has the molecular formula C26H50N4O4S and a molecular weight of 514.78 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3-[(2E)-2-[2-(diethylamino)ethylidene]pentyl]sulfanylpropanoyl]-methylamino]-4-hydroxy-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3-[(2E)-2-[2-(diethylamino)ethylidene]pentyl]sulfanylpropanoyl]-methylamino]-4-hydroxy-4-methylpentanamide
PubChem CID118889759
Molecular FormulaC26H50N4O4S
Molecular Weight514.78 g/mol
Exact Mass514.36
IUPAC Name(2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3-[(2E)-2-[2-(diethylamino)ethylidene]pentyl]sulfanylpropanoyl]-methylamino]-4-hydroxy-4-methylpentanamide
SMILESCCCC(=O)N(C)[C@H](CSC/C(=C/CN(CC)CC)CCC)C(=O)N(C)[C@@H](CC(C)(C)O)C(N)=O
InChIInChI=1S/C26H50N4O4S/c1-9-13-20(15-16-30(11-3)12-4)18-35-19-22(28(7)23(31)14-10-2)25(33)29(8)21(24(27)32)17-26(5,6)34/h15,21-22,34H,9-14,16-19H2,1-8H3,(H2,27,32)/b20-15+/t21-,22+/m0/s1
InChIKeyVIXXNJJYBNBCCJ-SGSLGHJISA-N
XLogP2.89
TPSA107.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.78
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[(2S)-1-amino-4-hydroxy-4-methyl-1-oxopentan-2-yl]-2-[butanoyl(methyl)amino]-5-hydroxy-4-(hydroxymethyl)-N-methylpentanamide
CID 118889957
(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-[3-[ethyl(propan-2-yl)amino]propylsulfanyl]acetyl]-methylamino]-4-methoxy-4-methylpentanamide
CID 129027932
(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-hydroxyacetyl]-methylamino]-4-methylpentanamide
CID 90429913
(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-propan-2-ylsulfanylacetyl]-methylamino]-4-methylpentanamide
CID 118882604
(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-4-(dimethylamino)butanoyl]-methylamino]-3-methylbutanamide
CID 118028464
methyl 3-[2-[butanoyl(methyl)amino]-3-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanylpropanoate
CID 123878908
tert-butyl N-(1-amino-3-ethylsulfanyl-1-oxopropan-2-yl)-N-methylcarbamate
CID 12854295
N-(1-amino-1-oxobutan-2-yl)-N,2,3,3-tetramethylbutanamide
CID 123689568
2-[methyl(propyl)amino]butanamide
CID 62900463
dimethyl 2-[4-[(1R)-1-[butanoyl(methyl)amino]-2-[[(2S)-4-hydroxy-4-methyl-1-[[methyl-[[methyl(methylcarbamoyl)carbamoyl]carbamoylcarbamoyl]carbamoyl]amino]-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]sulfanylbutyl]propanedioate
CID 90430020
N-tert-butylbutanehydrazide
CID 70295637
N-[(2S)-3-(3-ethylpentylsulfanyl)-1-[[(2S)-4-methyl-2-[[(2R)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylbutanamide
CID 130181734

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3-[(2E)-2-[2-(diethylamino)ethylidene]pentyl]sulfanylpropanoyl]-methylamino]-4-hydroxy-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3-[(2E)-2-[2-(diethylamino)ethylidene]pentyl]sulfanylpropanoyl]-methylamino]-4-hydroxy-4-methylpentanamide (CID 118889759) is (2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3-[(2E)-2-[2-(diethylamino)ethylidene]pentyl]sulfanylpropanoyl]-methylamino]-4-hydroxy-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3-[(2E)-2-[2-(diethylamino)ethylidene]pentyl]sulfanylpropanoyl]-methylamino]-4-hydroxy-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3-[(2E)-2-[2-(diethylamino)ethylidene]pentyl]sulfanylpropanoyl]-methylamino]-4-hydroxy-4-methylpentanamide is CCCC(=O)N(C)[C@H](CSC/C(=C/CN(CC)CC)CCC)C(=O)N(C)[C@@H](CC(C)(C)O)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3-[(2E)-2-[2-(diethylamino)ethylidene]pentyl]sulfanylpropanoyl]-methylamino]-4-hydroxy-4-methylpentanamide?
The InChIKey is VIXXNJJYBNBCCJ-SGSLGHJISA-N. The full InChI is InChI=1S/C26H50N4O4S/c1-9-13-20(15-16-30(11-3)12-4)18-35-19-22(28(7)23(31)14-10-2)25(33)29(8)21(24(27)32)17-26(5,6)34/h15,21-22,34H,9-14,16-19H2,1-8H3,(H2,27,32)/b20-15+/t21-,22+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3-[(2E)-2-[2-(diethylamino)ethylidene]pentyl]sulfanylpropanoyl]-methylamino]-4-hydroxy-4-methylpentanamide?
(2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3-[(2E)-2-[2-(diethylamino)ethylidene]pentyl]sulfanylpropanoyl]-methylamino]-4-hydroxy-4-methylpentanamide has a molecular weight of 514.78 g/mol, XLogP of 2.89, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3-[(2E)-2-[2-(diethylamino)ethylidene]pentyl]sulfanylpropanoyl]-methylamino]-4-hydroxy-4-methylpentanamide is sourced from PubChem (CID 118889759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).