(2R,4S,5S)-5-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-4-hydroxy-2,7-dimethyloctanamide

C26H50N4O5S — CID 59066980

IUPAC(2R,4S,5S)-5-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-4-hydroxy-2,7-dimethyloctanamide
SMILESCCNC(=O)[C@H](C)NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](C)C(C)C
InChIInChI=1S/C26H50N4O5S/c1-10-27-25(34)19(8)28-23(32)17(6)14-22(31)21(13-15(2)3)30-26(35)20(11-12-36-9)29-24(33)18(7)16(4)5/h15-22,31H,10-14H2,1-9H3,(H,27,34)(H,28,32)(H,29,33)(H,30,35)/t17-,18+,19+,20+,21+,22+/m1/s1
InChIKeyUNSMFKWLVFGDIZ-GUCLMQHLSA-N
MW530.78 g/mol
LogP2.08
Rot. Bonds17

About (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-4-hydroxy-2,7-dimethyloctanamide

(2R,4S,5S)-5-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-4-hydroxy-2,7-dimethyloctanamide (PubChem CID 59066980) has the molecular formula C26H50N4O5S and a molecular weight of 530.78 g/mol. Its IUPAC name is (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-4-hydroxy-2,7-dimethyloctanamide.

Molecular Properties

Compound Name(2R,4S,5S)-5-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-4-hydroxy-2,7-dimethyloctanamide
PubChem CID59066980
Molecular FormulaC26H50N4O5S
Molecular Weight530.78 g/mol
Exact Mass530.35
IUPAC Name(2R,4S,5S)-5-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-4-hydroxy-2,7-dimethyloctanamide
SMILESCCNC(=O)[C@H](C)NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](C)C(C)C
InChIInChI=1S/C26H50N4O5S/c1-10-27-25(34)19(8)28-23(32)17(6)14-22(31)21(13-15(2)3)30-26(35)20(11-12-36-9)29-24(33)18(7)16(4)5/h15-22,31H,10-14H2,1-9H3,(H,27,34)(H,28,32)(H,29,33)(H,30,35)/t17-,18+,19+,20+,21+,22+/m1/s1
InChIKeyUNSMFKWLVFGDIZ-GUCLMQHLSA-N
XLogP2.08
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.78
LogP ≤ 52.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-4-hydroxy-2,7-dimethyloctanamide with MolForge

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Launch Full Analysis

Related Compounds

(2R,4S,5S)-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-[(3R)-oxolan-3-yl]propanoyl]amino]octanamide
CID 59066955
2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61479056
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 18299150
(4S)-4-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 73354525
(2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-hydroxy-2,7-dimethyl-N-[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]octanamide
CID 58730328
(4S)-4-amino-5-[[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-hydroxy-5-methylhexan-3-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 10887517
tert-butyl N-[(2S)-1-[[1-[[(4S,5S,7R)-8-[[1-(2,3-dihydro-1H-inden-2-ylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 163491382
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 18299378
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
CID 22706428
N-ethyl-2-(2-methylsulfanylethylamino)propanamide
CID 60672762
2-[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
CID 22704841
3-amino-4-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250509

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-4-hydroxy-2,7-dimethyloctanamide?
The IUPAC name of (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-4-hydroxy-2,7-dimethyloctanamide (CID 59066980) is (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-4-hydroxy-2,7-dimethyloctanamide.
What is the SMILES notation for (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-4-hydroxy-2,7-dimethyloctanamide?
The canonical SMILES for (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-4-hydroxy-2,7-dimethyloctanamide is CCNC(=O)[C@H](C)NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](C)C(C)C.
What is the InChIKey of (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-4-hydroxy-2,7-dimethyloctanamide?
The InChIKey is UNSMFKWLVFGDIZ-GUCLMQHLSA-N. The full InChI is InChI=1S/C26H50N4O5S/c1-10-27-25(34)19(8)28-23(32)17(6)14-22(31)21(13-15(2)3)30-26(35)20(11-12-36-9)29-24(33)18(7)16(4)5/h15-22,31H,10-14H2,1-9H3,(H,27,34)(H,28,32)(H,29,33)(H,30,35)/t17-,18+,19+,20+,21+,22+/m1/s1.
What are the key properties of (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-4-hydroxy-2,7-dimethyloctanamide?
(2R,4S,5S)-5-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-4-hydroxy-2,7-dimethyloctanamide has a molecular weight of 530.78 g/mol, XLogP of 2.08, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-4-hydroxy-2,7-dimethyloctanamide is sourced from PubChem (CID 59066980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).