(2S,3S)-2-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S,3S)-1-[[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-methylpentanamide

C28H50N4O6 — CID 122429909

IUPAC(2S,3S)-2-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S,3S)-1-[[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-methylpentanamide
SMILESC=C(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C(NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)[C@@H](C)CC)[C@H](C)O
InChIInChI=1S/C28H50N4O6/c1-12-17(7)22(30-28(38)24(18(8)13-2)32(11)20(10)34)26(36)31-23(19(9)33)27(37)29-21(14-15(3)4)25(35)16(5)6/h15,17-19,21-24,33H,5,12-14H2,1-4,6-11H3,(H,29,37)(H,30,38)(H,31,36)/t17-,18-,19-,21-,22?,23-,24-/m0/s1
InChIKeySELCWVNXDKSIJD-BPJLKQKISA-N
MW538.73 g/mol
LogP1.95
Rot. Bonds16

About (2S,3S)-2-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S,3S)-1-[[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-methylpentanamide

(2S,3S)-2-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S,3S)-1-[[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-methylpentanamide (PubChem CID 122429909) has the molecular formula C28H50N4O6 and a molecular weight of 538.73 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S,3S)-1-[[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S,3S)-1-[[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-methylpentanamide
PubChem CID122429909
Molecular FormulaC28H50N4O6
Molecular Weight538.73 g/mol
Exact Mass538.37
IUPAC Name(2S,3S)-2-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S,3S)-1-[[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-methylpentanamide
SMILESC=C(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C(NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)[C@@H](C)CC)[C@H](C)O
InChIInChI=1S/C28H50N4O6/c1-12-17(7)22(30-28(38)24(18(8)13-2)32(11)20(10)34)26(36)31-23(19(9)33)27(37)29-21(14-15(3)4)25(35)16(5)6/h15,17-19,21-24,33H,5,12-14H2,1-4,6-11H3,(H,29,37)(H,30,38)(H,31,36)/t17-,18-,19-,21-,22?,23-,24-/m0/s1
InChIKeySELCWVNXDKSIJD-BPJLKQKISA-N
XLogP1.95
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.73
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S,3S)-2-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S,3S)-1-[[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-methylpentanamide with MolForge

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Related Compounds

(2S,3S)-2-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S,3S)-3-hydroxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-3-methylpentanamide
CID 122429912
(2S,3S)-2-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(3R)-3-hydroxy-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-3-methylpentanamide
CID 59978332
(2S,3S)-2-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S,3R)-3-hydroxy-1-oxo-1-[[(2R,4S)-2,3,3-trihydroxy-1-imino-2,6-dimethylheptan-4-yl]amino]butan-2-yl]-3-methylpentanamide
CID 131839628
(2S,3S)-2-[[2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(3S)-3-hydroxy-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide
CID 89028250
(2S,3S)-2-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S,3R)-1-[[(2R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-3-methylpentanamide
CID 11297172
(2S,3S)-N-[(2S,3S)-1-[[(2S,3R)-3-hydroxy-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-methyl-2-(methylamino)pentanamide
CID 126704336
2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 18236483
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18297986
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18261060
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 18258404
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18295729
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18295597

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S,3S)-1-[[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S,3S)-1-[[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-methylpentanamide (CID 122429909) is (2S,3S)-2-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S,3S)-1-[[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S,3S)-1-[[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S,3S)-1-[[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-methylpentanamide is C=C(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C(NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)[C@@H](C)CC)[C@H](C)O.
What is the InChIKey of (2S,3S)-2-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S,3S)-1-[[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-methylpentanamide?
The InChIKey is SELCWVNXDKSIJD-BPJLKQKISA-N. The full InChI is InChI=1S/C28H50N4O6/c1-12-17(7)22(30-28(38)24(18(8)13-2)32(11)20(10)34)26(36)31-23(19(9)33)27(37)29-21(14-15(3)4)25(35)16(5)6/h15,17-19,21-24,33H,5,12-14H2,1-4,6-11H3,(H,29,37)(H,30,38)(H,31,36)/t17-,18-,19-,21-,22?,23-,24-/m0/s1.
What are the key properties of (2S,3S)-2-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S,3S)-1-[[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-methylpentanamide?
(2S,3S)-2-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S,3S)-1-[[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-methylpentanamide has a molecular weight of 538.73 g/mol, XLogP of 1.95, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S,3S)-1-[[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 122429909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).