(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

C23H46N4O4 — CID 90663255

IUPAC(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
SMILESCC(C)CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@@H](N)CC(C)C)C(C)C)C(C)C
InChIInChI=1S/C23H46N4O4/c1-13(2)9-10-25-22(30)20(15(5)6)27-23(31)21(16(7)8)26-19(29)12-18(28)17(24)11-14(3)4/h13-18,20-21,28H,9-12,24H2,1-8H3,(H,25,30)(H,26,29)(H,27,31)/t17-,18-,20-,21-/m0/s1
InChIKeyDIUGDQXNOWZQGT-QIJZPMMNSA-N
MW442.65 g/mol
LogP1.55
Rot. Bonds14

About (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

(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 (PubChem CID 90663255) has the molecular formula C23H46N4O4 and a molecular weight of 442.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90663255
Molecular FormulaC23H46N4O4
Molecular Weight442.65 g/mol
Exact Mass442.35
IUPAC Name(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
SMILESCC(C)CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@@H](N)CC(C)C)C(C)C)C(C)C
InChIInChI=1S/C23H46N4O4/c1-13(2)9-10-25-22(30)20(15(5)6)27-23(31)21(16(7)8)26-19(29)12-18(28)17(24)11-14(3)4/h13-18,20-21,28H,9-12,24H2,1-8H3,(H,25,30)(H,26,29)(H,27,31)/t17-,18-,20-,21-/m0/s1
InChIKeyDIUGDQXNOWZQGT-QIJZPMMNSA-N
XLogP1.55
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.65
LogP ≤ 51.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-(carbamoylamino)-3-methyl-N-(3-methylbutyl)butanamide
CID 35138595
(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
methyl (2S)-2-[[(2S)-2-[[(3S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 70495687
2-acetamido-3-methyl-N-(3-methylbutyl)butanamide
CID 78784334
(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
(3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid
CID 157049939
(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
(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
2,2-difluoro-6-methyl-N-[1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-3-oxoheptanamide
CID 54508335

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@@H](N)CC(C)C)C(C)C)C(C)C.
What is the InChIKey of (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?
The InChIKey is DIUGDQXNOWZQGT-QIJZPMMNSA-N. The full InChI is InChI=1S/C23H46N4O4/c1-13(2)9-10-25-22(30)20(15(5)6)27-23(31)21(16(7)8)26-19(29)12-18(28)17(24)11-14(3)4/h13-18,20-21,28H,9-12,24H2,1-8H3,(H,25,30)(H,26,29)(H,27,31)/t17-,18-,20-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 442.65 g/mol, XLogP of 1.55, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90663255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).