(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

C35H64N6O5S — CID 58730328

IUPAC(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
SMILESCSCC[C@H](NC(=O)[C@H](Cn1nc(C)cc1C)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C
InChIInChI=1S/C35H64N6O5S/c1-20(2)15-29(30(42)16-24(9)32(43)39-31(23(7)8)35(46)36-18-21(3)4)38-34(45)28(13-14-47-12)37-33(44)27(22(5)6)19-41-26(11)17-25(10)40-41/h17,20-24,27-31,42H,13-16,18-19H2,1-12H3,(H,36,46)(H,37,44)(H,38,45)(H,39,43)/t24-,27-,28+,29+,30+,31+/m1/s1
InChIKeyUMYNTQZULFHFHN-FKJABBDKSA-N
MW681.00 g/mol
LogP3.84
Rot. Bonds21

About (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

(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 (PubChem CID 58730328) has the molecular formula C35H64N6O5S and a molecular weight of 681.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58730328
Molecular FormulaC35H64N6O5S
Molecular Weight681.00 g/mol
Exact Mass680.47
IUPAC Name(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
SMILESCSCC[C@H](NC(=O)[C@H](Cn1nc(C)cc1C)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C
InChIInChI=1S/C35H64N6O5S/c1-20(2)15-29(30(42)16-24(9)32(43)39-31(23(7)8)35(46)36-18-21(3)4)38-34(45)28(13-14-47-12)37-33(44)27(22(5)6)19-41-26(11)17-25(10)40-41/h17,20-24,27-31,42H,13-16,18-19H2,1-12H3,(H,36,46)(H,37,44)(H,38,45)(H,39,43)/t24-,27-,28+,29+,30+,31+/m1/s1
InChIKeyUMYNTQZULFHFHN-FKJABBDKSA-N
XLogP3.84
TPSA154.45 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.00
LogP ≤ 53.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(3,5-dimethylpyrazol-1-yl)methyl N-[(2R)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-methylsulfinyl-1-oxopropan-2-yl]carbamate
CID 59658771
[[3-(3,5-dimethylpyrazol-1-yl)-2-methoxypropanoyl]amino]-[3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid
CID 68618423
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-1,3-dihydroxy-5-methyl-6-oxohexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate;(3,5-dimethylpyrazol-1-yl)methyl N-[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;(3,5-dimethylpyrazol-1-yl)methyl N-[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 162042208
(1-methylpyrazol-3-yl)methyl N-[(2R)-1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate
CID 59658805
(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
[2-[(3,5-dimethylpyrazol-1-yl)methyl]butanoylamino]-[3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid
CID 68618456
furan-2-ylmethyl N-[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 58730312
3-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 59783194
tert-butyl N-[(2S)-1-[[1-[[(4S)-7-[[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-hydroxy-2,9-dimethyldecan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10078868
tert-butyl N-[1-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-1,4-dioxobutan-2-yl]carbamate
CID 69237592
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 19941902
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSCC[C@H](NC(=O)[C@H](Cn1nc(C)cc1C)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C.
What is the InChIKey of (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?
The InChIKey is UMYNTQZULFHFHN-FKJABBDKSA-N. The full InChI is InChI=1S/C35H64N6O5S/c1-20(2)15-29(30(42)16-24(9)32(43)39-31(23(7)8)35(46)36-18-21(3)4)38-34(45)28(13-14-47-12)37-33(44)27(22(5)6)19-41-26(11)17-25(10)40-41/h17,20-24,27-31,42H,13-16,18-19H2,1-12H3,(H,36,46)(H,37,44)(H,38,45)(H,39,43)/t24-,27-,28+,29+,30+,31+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 681.00 g/mol, XLogP of 3.84, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58730328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).