(2S)-2-acetamido-N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-methylsulfanylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide

C26H41N3O5S2 — CID 70066378

IUPAC(2S)-2-acetamido-N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-methylsulfanylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
SMILESCSCC[C@@H](C=CS(=O)(=O)c1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C26H41N3O5S2/c1-18(2)16-23(27-20(5)30)26(32)29-24(17-19(3)4)25(31)28-21(12-14-35-6)13-15-36(33,34)22-10-8-7-9-11-22/h7-11,13,15,18-19,21,23-24H,12,14,16-17H2,1-6H3,(H,27,30)(H,28,31)(H,29,32)/t21-,23-,24-/m0/s1
InChIKeyQYPQSCHZNDBXKO-XWGVYQGASA-N
MW539.76 g/mol
LogP3.29
Rot. Bonds15

About (2S)-2-acetamido-N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-methylsulfanylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide

(2S)-2-acetamido-N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-methylsulfanylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide (PubChem CID 70066378) has the molecular formula C26H41N3O5S2 and a molecular weight of 539.76 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-methylsulfanylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-methylsulfanylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
PubChem CID70066378
Molecular FormulaC26H41N3O5S2
Molecular Weight539.76 g/mol
Exact Mass539.25
IUPAC Name(2S)-2-acetamido-N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-methylsulfanylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
SMILESCSCC[C@@H](C=CS(=O)(=O)c1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C26H41N3O5S2/c1-18(2)16-23(27-20(5)30)26(32)29-24(17-19(3)4)25(31)28-21(12-14-35-6)13-15-36(33,34)22-10-8-7-9-11-22/h7-11,13,15,18-19,21,23-24H,12,14,16-17H2,1-6H3,(H,27,30)(H,28,31)(H,29,32)/t21-,23-,24-/m0/s1
InChIKeyQYPQSCHZNDBXKO-XWGVYQGASA-N
XLogP3.29
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.76
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-acetamido-N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-methylsulfanylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide with MolForge

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Related Compounds

(2R)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 92510313
N-[1-[[1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 3505067
N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 54528051
2-amino-N-[1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-4-methylpentanamide
CID 69271657
(2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(3S)-5-methylsulfanyl-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 134824608
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 156887312
2-[[2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 87757727
3-[[2-[[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropyl]amino]propanoic acid
CID 123881740
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 125033082
(2S)-2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 161310625
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 19998928
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 19997795

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-methylsulfanylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-methylsulfanylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide (CID 70066378) is (2S)-2-acetamido-N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-methylsulfanylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-methylsulfanylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-methylsulfanylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide is CSCC[C@@H](C=CS(=O)(=O)c1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O.
What is the InChIKey of (2S)-2-acetamido-N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-methylsulfanylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide?
The InChIKey is QYPQSCHZNDBXKO-XWGVYQGASA-N. The full InChI is InChI=1S/C26H41N3O5S2/c1-18(2)16-23(27-20(5)30)26(32)29-24(17-19(3)4)25(31)28-21(12-14-35-6)13-15-36(33,34)22-10-8-7-9-11-22/h7-11,13,15,18-19,21,23-24H,12,14,16-17H2,1-6H3,(H,27,30)(H,28,31)(H,29,32)/t21-,23-,24-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-methylsulfanylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide?
(2S)-2-acetamido-N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-methylsulfanylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide has a molecular weight of 539.76 g/mol, XLogP of 3.29, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-methylsulfanylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 70066378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).