(5S)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxo-5-[[(2R)-5-phenyl-2-(2-phenylethyl)-4-sulfanylidenepentanoyl]amino]octanamide

C45H58N2O4S — CID 158251484

IUPAC(5S)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxo-5-[[(2R)-5-phenyl-2-(2-phenylethyl)-4-sulfanylidenepentanoyl]amino]octanamide
SMILESCC(C)CC(NC(=O)C(CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)CC(=S)Cc1ccccc1)Cc1ccccc1)C(=O)C1(C)CC1
InChIInChI=1S/C45H58N2O4S/c1-31(2)25-39(46-43(50)36(22-21-33-15-9-6-10-16-33)29-38(52)28-35-19-13-8-14-20-35)41(48)30-37(27-34-17-11-7-12-18-34)44(51)47-40(26-32(3)4)42(49)45(5)23-24-45/h6-20,31-32,36-37,39-40H,21-30H2,1-5H3,(H,46,50)(H,47,51)/t36-,37?,39+,40?/m1/s1
InChIKeyGWIJLKMYOMIERG-WPPWZYQWSA-N
MW723.04 g/mol
LogP8.49
Rot. Bonds22

About (5S)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxo-5-[[(2R)-5-phenyl-2-(2-phenylethyl)-4-sulfanylidenepentanoyl]amino]octanamide

(5S)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxo-5-[[(2R)-5-phenyl-2-(2-phenylethyl)-4-sulfanylidenepentanoyl]amino]octanamide (PubChem CID 158251484) has the molecular formula C45H58N2O4S and a molecular weight of 723.04 g/mol. Its IUPAC name is (5S)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxo-5-[[(2R)-5-phenyl-2-(2-phenylethyl)-4-sulfanylidenepentanoyl]amino]octanamide.

Molecular Properties

Compound Name(5S)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxo-5-[[(2R)-5-phenyl-2-(2-phenylethyl)-4-sulfanylidenepentanoyl]amino]octanamide
PubChem CID158251484
Molecular FormulaC45H58N2O4S
Molecular Weight723.04 g/mol
Exact Mass722.41
IUPAC Name(5S)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxo-5-[[(2R)-5-phenyl-2-(2-phenylethyl)-4-sulfanylidenepentanoyl]amino]octanamide
SMILESCC(C)CC(NC(=O)C(CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)CC(=S)Cc1ccccc1)Cc1ccccc1)C(=O)C1(C)CC1
InChIInChI=1S/C45H58N2O4S/c1-31(2)25-39(46-43(50)36(22-21-33-15-9-6-10-16-33)29-38(52)28-35-19-13-8-14-20-35)41(48)30-37(27-34-17-11-7-12-18-34)44(51)47-40(26-32(3)4)42(49)45(5)23-24-45/h6-20,31-32,36-37,39-40H,21-30H2,1-5H3,(H,46,50)(H,47,51)/t36-,37?,39+,40?/m1/s1
InChIKeyGWIJLKMYOMIERG-WPPWZYQWSA-N
XLogP8.49
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.04
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (5S)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxo-5-[[(2R)-5-phenyl-2-(2-phenylethyl)-4-sulfanylidenepentanoyl]amino]octanamide with MolForge

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Related Compounds

(5S)-2-benzyl-5-[[(2R)-5-hydroxy-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxooctanamide
CID 158533894
(2R,5S)-2-benzyl-5-[[5-(4-chlorophenyl)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxooctanamide
CID 162006575
(2R)-2-benzyl-5-[[(2R)-5-(4-chlorophenyl)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxooctanamide
CID 160743167
(2R,5S)-2-benzyl-5-[[(2R)-7-(dimethylamino)-4-oxo-2-(2-phenylethyl)heptanoyl]amino]-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxooctanamide
CID 157302281
(2R)-N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-11-(dimethylamino)-4-oxo-2-(2-phenylethyl)undecanamide
CID 158601160
(2R)-N-[(7R)-7-benzyl-2-methyl-8-[[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-4-oxo-2-(2-phenylethyl)-9-piperidin-1-ylnonanamide
CID 158533904
(2R)-N-[(4S)-7-benzyl-2-methyl-8-[[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-4-oxo-2-(2-phenylethyl)-9-piperidin-1-ylnonanamide
CID 158533898
N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-4-oxo-2-(2-phenylethyl)-13-piperidin-1-yltridecanamide
CID 159941219
(2R)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-7-morpholin-4-yl-4-oxo-2-(2-phenylethyl)heptanoyl]amino]-4-oxooctanamide
CID 158533901
(5S)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-8-morpholin-4-yl-4-oxo-2-(2-phenylethyl)octanoyl]amino]-4-oxooctanamide
CID 158683204
(2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-5-(2-morpholin-4-ylethoxy)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide
CID 157212185
(2R,5S)-2-benzyl-5-[[(2R)-5-(dimethylamino)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxooctanamide
CID 157392280

Frequently Asked Questions

What is the IUPAC name of (5S)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxo-5-[[(2R)-5-phenyl-2-(2-phenylethyl)-4-sulfanylidenepentanoyl]amino]octanamide?
The IUPAC name of (5S)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxo-5-[[(2R)-5-phenyl-2-(2-phenylethyl)-4-sulfanylidenepentanoyl]amino]octanamide (CID 158251484) is (5S)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxo-5-[[(2R)-5-phenyl-2-(2-phenylethyl)-4-sulfanylidenepentanoyl]amino]octanamide.
What is the SMILES notation for (5S)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxo-5-[[(2R)-5-phenyl-2-(2-phenylethyl)-4-sulfanylidenepentanoyl]amino]octanamide?
The canonical SMILES for (5S)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxo-5-[[(2R)-5-phenyl-2-(2-phenylethyl)-4-sulfanylidenepentanoyl]amino]octanamide is CC(C)CC(NC(=O)C(CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)CC(=S)Cc1ccccc1)Cc1ccccc1)C(=O)C1(C)CC1.
What is the InChIKey of (5S)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxo-5-[[(2R)-5-phenyl-2-(2-phenylethyl)-4-sulfanylidenepentanoyl]amino]octanamide?
The InChIKey is GWIJLKMYOMIERG-WPPWZYQWSA-N. The full InChI is InChI=1S/C45H58N2O4S/c1-31(2)25-39(46-43(50)36(22-21-33-15-9-6-10-16-33)29-38(52)28-35-19-13-8-14-20-35)41(48)30-37(27-34-17-11-7-12-18-34)44(51)47-40(26-32(3)4)42(49)45(5)23-24-45/h6-20,31-32,36-37,39-40H,21-30H2,1-5H3,(H,46,50)(H,47,51)/t36-,37?,39+,40?/m1/s1.
What are the key properties of (5S)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxo-5-[[(2R)-5-phenyl-2-(2-phenylethyl)-4-sulfanylidenepentanoyl]amino]octanamide?
(5S)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxo-5-[[(2R)-5-phenyl-2-(2-phenylethyl)-4-sulfanylidenepentanoyl]amino]octanamide has a molecular weight of 723.04 g/mol, XLogP of 8.49, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxo-5-[[(2R)-5-phenyl-2-(2-phenylethyl)-4-sulfanylidenepentanoyl]amino]octanamide is sourced from PubChem (CID 158251484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).