(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

C26H50N4O5 — CID 118725175

IUPAC(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
SMILESCC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C26H50N4O5/c1-15(2)11-12-27-23(33)18(7)28-21(32)14-20(31)19(13-16(3)4)29-24(34)22(17(5)6)30-25(35)26(8,9)10/h15-20,22,31H,11-14H2,1-10H3,(H,27,33)(H,28,32)(H,29,34)(H,30,35)/t18-,19-,20-,22-/m0/s1
InChIKeyYPOJNUPLWCADQV-XWUOBKMESA-N
MW498.71 g/mol
LogP2.12
Rot. Bonds14

About (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

(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 (PubChem CID 118725175) has the molecular formula C26H50N4O5 and a molecular weight of 498.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118725175
Molecular FormulaC26H50N4O5
Molecular Weight498.71 g/mol
Exact Mass498.38
IUPAC Name(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
SMILESCC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C26H50N4O5/c1-15(2)11-12-27-23(33)18(7)28-21(32)14-20(31)19(13-16(3)4)29-24(34)22(17(5)6)30-25(35)26(8,9)10/h15-20,22,31H,11-14H2,1-10H3,(H,27,33)(H,28,32)(H,29,34)(H,30,35)/t18-,19-,20-,22-/m0/s1
InChIKeyYPOJNUPLWCADQV-XWUOBKMESA-N
XLogP2.12
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.71
LogP ≤ 52.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (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 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
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
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
(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
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
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
ethyl (3S,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoate
CID 134825618
(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
(3S)-4-[2-[[4-[[2-[[2-[[2-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoylamino]-3-hydroxy-6-methylheptanoic acid
CID 138731326
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C(C)(C)C)C(C)C.
What is the InChIKey of (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?
The InChIKey is YPOJNUPLWCADQV-XWUOBKMESA-N. The full InChI is InChI=1S/C26H50N4O5/c1-15(2)11-12-27-23(33)18(7)28-21(32)14-20(31)19(13-16(3)4)29-24(34)22(17(5)6)30-25(35)26(8,9)10/h15-20,22,31H,11-14H2,1-10H3,(H,27,33)(H,28,32)(H,29,34)(H,30,35)/t18-,19-,20-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 498.71 g/mol, XLogP of 2.12, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118725175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).