(2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]hexanamide

C23H45N3O4 — CID 58057427

IUPAC(2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]hexanamide
SMILESCCCC[C@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[C@H](C)O
InChIInChI=1S/C23H45N3O4/c1-9-10-11-18(22(29)25-19(17(8)27)12-14(2)3)24-23(30)21(16(6)7)26-20(28)13-15(4)5/h14-19,21,27H,9-13H2,1-8H3,(H,24,30)(H,25,29)(H,26,28)/t17-,18-,19-,21-/m0/s1
InChIKeyWPPNJFNDYUTANA-IWFBPKFRSA-N
MW427.63 g/mol
LogP2.76
Rot. Bonds14

About (2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]hexanamide

(2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]hexanamide (PubChem CID 58057427) has the molecular formula C23H45N3O4 and a molecular weight of 427.63 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]hexanamide
PubChem CID58057427
Molecular FormulaC23H45N3O4
Molecular Weight427.63 g/mol
Exact Mass427.34
IUPAC Name(2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]hexanamide
SMILESCCCC[C@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[C@H](C)O
InChIInChI=1S/C23H45N3O4/c1-9-10-11-18(22(29)25-19(17(8)27)12-14(2)3)24-23(30)21(16(6)7)26-20(28)13-15(4)5/h14-19,21,27H,9-13H2,1-8H3,(H,24,30)(H,25,29)(H,26,28)/t17-,18-,19-,21-/m0/s1
InChIKeyWPPNJFNDYUTANA-IWFBPKFRSA-N
XLogP2.76
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.63
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]hexanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-N-[(3S,4S)-3-hydroxy-2,6-dimethylheptan-4-yl]-N',N'-dimethylpentanediamide
CID 137350125
ethyl (3R,4R)-3-hydroxy-6-methyl-4-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoate
CID 56845744
(2S)-N-[(2S)-1-[(3-hydroxy-6-methyl-1-oxoheptan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide
CID 173329160
(3R,4S)-3-hydroxy-4-[[(2R)-2-[[(3R,4R)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid
CID 129463259
methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(pentanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate
CID 162816382
azane;(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid
CID 135397151
(3S,4S)-3-hydroxy-N-[(2S)-1-[[(4S,5S)-5-hydroxy-2-methyl-7-oxooctan-4-yl]amino]-1-oxopropan-2-yl]-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanamide
CID 160954246
2-[[2-[[2-[[5-amino-2-[[2-[[5-amino-2-[[2-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 162961108
(2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-3-methyl-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]butanamide;(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-(propanoylamino)propanoyl]amino]heptanoic acid;methane
CID 158096797
5-[[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S,3S)-1-(ethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 11607040
methyl (2S)-2-[[(2R,3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxy-6-methyl-2-(2-methylpropyl)heptanoyl]amino]-3-methylbutanoate
CID 10984951
tert-butyl N-[(2S)-1-[[3-hydroxy-1-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]carbamate
CID 88682044

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]hexanamide?
The IUPAC name of (2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]hexanamide (CID 58057427) is (2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]hexanamide.
What is the SMILES notation for (2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]hexanamide?
The canonical SMILES for (2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]hexanamide is CCCC[C@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[C@H](C)O.
What is the InChIKey of (2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]hexanamide?
The InChIKey is WPPNJFNDYUTANA-IWFBPKFRSA-N. The full InChI is InChI=1S/C23H45N3O4/c1-9-10-11-18(22(29)25-19(17(8)27)12-14(2)3)24-23(30)21(16(6)7)26-20(28)13-15(4)5/h14-19,21,27H,9-13H2,1-8H3,(H,24,30)(H,25,29)(H,26,28)/t17-,18-,19-,21-/m0/s1.
What are the key properties of (2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]hexanamide?
(2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]hexanamide has a molecular weight of 427.63 g/mol, XLogP of 2.76, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]hexanamide is sourced from PubChem (CID 58057427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).