(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

C23H43N3O5 — CID 173329160

IUPAC(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
SMILESCC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)NC(CC(C)C)C(O)CC=O)C(C)C)C(C)C
InChIInChI=1S/C23H43N3O5/c1-13(2)11-17(18(28)9-10-27)24-22(30)21(16(7)8)26-23(31)20(15(5)6)25-19(29)12-14(3)4/h10,13-18,20-21,28H,9,11-12H2,1-8H3,(H,24,30)(H,25,29)(H,26,31)/t17?,18?,20-,21-/m0/s1
InChIKeyQVVLCLMUMGRGHU-RQWVFBBXSA-N
MW441.61 g/mol
LogP1.79
Rot. Bonds14

About (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

(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 (PubChem CID 173329160) has the molecular formula C23H43N3O5 and a molecular weight of 441.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID173329160
Molecular FormulaC23H43N3O5
Molecular Weight441.61 g/mol
Exact Mass441.32
IUPAC Name(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
SMILESCC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)NC(CC(C)C)C(O)CC=O)C(C)C)C(C)C
InChIInChI=1S/C23H43N3O5/c1-13(2)11-17(18(28)9-10-27)24-22(30)21(16(7)8)26-23(31)20(15(5)6)25-19(29)12-14(3)4/h10,13-18,20-21,28H,9,11-12H2,1-8H3,(H,24,30)(H,25,29)(H,26,31)/t17?,18?,20-,21-/m0/s1
InChIKeyQVVLCLMUMGRGHU-RQWVFBBXSA-N
XLogP1.79
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.61
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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
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-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid
CID 101285882
3-hydroxy-4-[2-[[3-hydroxy-6-methyl-4-[[3-methyl-2-[[3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoylamino]-6-methylheptanoic acid
CID 12940681
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
4-[2-[[1,3-dihydroxy-6-methyl-4-[[3-methyl-2-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]heptyl]amino]propanoylamino]-3-hydroxy-6-methylheptanoic acid
CID 20746128
(2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]hexanamide
CID 58057427
(3S,4S)-4-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-3-hydroxy-6-methyl-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]heptanamide
CID 118725175
N-[(2S)-1-aminopropan-2-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide;hydrochloride
CID 120509012
3-methyl-N-[2-(methylamino)ethyl]-2-(3-methylbutanoylamino)butanamide;hydrochloride
CID 119504149
(3S,4S)-4-amino-3-hydroxy-6-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(3-methylbutylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]heptanamide
CID 90663255

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)NC(CC(C)C)C(O)CC=O)C(C)C)C(C)C.
What is the InChIKey of (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?
The InChIKey is QVVLCLMUMGRGHU-RQWVFBBXSA-N. The full InChI is InChI=1S/C23H43N3O5/c1-13(2)11-17(18(28)9-10-27)24-22(30)21(16(7)8)26-23(31)20(15(5)6)25-19(29)12-14(3)4/h10,13-18,20-21,28H,9,11-12H2,1-8H3,(H,24,30)(H,25,29)(H,26,31)/t17?,18?,20-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 441.61 g/mol, XLogP of 1.79, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 173329160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).