(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

C39H54N2O6 — CID 158533894

IUPAC(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
SMILESCC(C)CC(NC(=O)C(CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)CC(=O)CO)Cc1ccccc1)C(=O)C1(C)CC1
InChIInChI=1S/C39H54N2O6/c1-26(2)20-33(40-37(46)30(23-32(43)25-42)17-16-28-12-8-6-9-13-28)35(44)24-31(22-29-14-10-7-11-15-29)38(47)41-34(21-27(3)4)36(45)39(5)18-19-39/h6-15,26-27,30-31,33-34,42H,16-25H2,1-5H3,(H,40,46)(H,41,47)/t30-,31?,33+,34?/m1/s1
InChIKeyKEXTWCXZCZWDMX-LRJQMWIRSA-N
MW646.87 g/mol
LogP5.44
Rot. Bonds21

About (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

(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 (PubChem CID 158533894) has the molecular formula C39H54N2O6 and a molecular weight of 646.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158533894
Molecular FormulaC39H54N2O6
Molecular Weight646.87 g/mol
Exact Mass646.40
IUPAC Name(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
SMILESCC(C)CC(NC(=O)C(CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)CC(=O)CO)Cc1ccccc1)C(=O)C1(C)CC1
InChIInChI=1S/C39H54N2O6/c1-26(2)20-33(40-37(46)30(23-32(43)25-42)17-16-28-12-8-6-9-13-28)35(44)24-31(22-29-14-10-7-11-15-29)38(47)41-34(21-27(3)4)36(45)39(5)18-19-39/h6-15,26-27,30-31,33-34,42H,16-25H2,1-5H3,(H,40,46)(H,41,47)/t30-,31?,33+,34?/m1/s1
InChIKeyKEXTWCXZCZWDMX-LRJQMWIRSA-N
XLogP5.44
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.87
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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,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)-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
(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
(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-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CC(NC(=O)C(CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)CC(=O)CO)Cc1ccccc1)C(=O)C1(C)CC1.
What is the InChIKey of (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?
The InChIKey is KEXTWCXZCZWDMX-LRJQMWIRSA-N. The full InChI is InChI=1S/C39H54N2O6/c1-26(2)20-33(40-37(46)30(23-32(43)25-42)17-16-28-12-8-6-9-13-28)35(44)24-31(22-29-14-10-7-11-15-29)38(47)41-34(21-27(3)4)36(45)39(5)18-19-39/h6-15,26-27,30-31,33-34,42H,16-25H2,1-5H3,(H,40,46)(H,41,47)/t30-,31?,33+,34?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 646.87 g/mol, XLogP of 5.44, 21 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158533894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).