(2R)-N-[(4S,7R)-2-methyl-7-[(4-methylphenyl)methyl]-5,8-dioxononan-4-yl]-2-(2-methylpropyl)-4-oxopentanamide

C27H41NO4 — CID 157492090

IUPAC(2R)-N-[(4S,7R)-2-methyl-7-[(4-methylphenyl)methyl]-5,8-dioxononan-4-yl]-2-(2-methylpropyl)-4-oxopentanamide
SMILESCC(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc1ccc(C)cc1)C(C)=O
InChIInChI=1S/C27H41NO4/c1-17(2)12-24(14-20(6)29)27(32)28-25(13-18(3)4)26(31)16-23(21(7)30)15-22-10-8-19(5)9-11-22/h8-11,17-18,23-25H,12-16H2,1-7H3,(H,28,32)/t23-,24-,25+/m1/s1
InChIKeyKFWQMFLZZDKWFF-SDHSZQHLSA-N
MW443.63 g/mol
LogP4.87
Rot. Bonds14

About (2R)-N-[(4S,7R)-2-methyl-7-[(4-methylphenyl)methyl]-5,8-dioxononan-4-yl]-2-(2-methylpropyl)-4-oxopentanamide

(2R)-N-[(4S,7R)-2-methyl-7-[(4-methylphenyl)methyl]-5,8-dioxononan-4-yl]-2-(2-methylpropyl)-4-oxopentanamide (PubChem CID 157492090) has the molecular formula C27H41NO4 and a molecular weight of 443.63 g/mol. Its IUPAC name is (2R)-N-[(4S,7R)-2-methyl-7-[(4-methylphenyl)methyl]-5,8-dioxononan-4-yl]-2-(2-methylpropyl)-4-oxopentanamide.

Molecular Properties

Compound Name(2R)-N-[(4S,7R)-2-methyl-7-[(4-methylphenyl)methyl]-5,8-dioxononan-4-yl]-2-(2-methylpropyl)-4-oxopentanamide
PubChem CID157492090
Molecular FormulaC27H41NO4
Molecular Weight443.63 g/mol
Exact Mass443.30
IUPAC Name(2R)-N-[(4S,7R)-2-methyl-7-[(4-methylphenyl)methyl]-5,8-dioxononan-4-yl]-2-(2-methylpropyl)-4-oxopentanamide
SMILESCC(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc1ccc(C)cc1)C(C)=O
InChIInChI=1S/C27H41NO4/c1-17(2)12-24(14-20(6)29)27(32)28-25(13-18(3)4)26(31)16-23(21(7)30)15-22-10-8-19(5)9-11-22/h8-11,17-18,23-25H,12-16H2,1-7H3,(H,28,32)/t23-,24-,25+/m1/s1
InChIKeyKFWQMFLZZDKWFF-SDHSZQHLSA-N
XLogP4.87
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.63
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(4S,7R)-7-[[(6R)-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxooctan-3-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]amino]-4-oxobutanoic acid
CID 158081603
N'-hydroxy-N-[(2S)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide
CID 143203076
(2R,5S)-5-acetamido-N-[(2S)-1-(4-methylphenyl)-3-oxopropan-2-yl]-2-(2-methylpropyl)-7-methylsulfanyl-4-oxoheptanamide
CID 163688672
(2R,5S)-2-butyl-7-methyl-5-[[(2S)-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxooctanoic acid
CID 159208105
benzyl N-[(4S,7R)-2,9-dimethyl-7-[[(3S)-5-methyl-2-oxohexan-3-yl]carbamoyl]-5-oxodecan-4-yl]carbamate
CID 58473080
methyl 3-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]propanoate
CID 161215718
(2S)-3-(4-methylphenyl)-2-[[(2S)-4-methyl-2-(propan-2-ylamino)pentanoyl]amino]propanoic acid
CID 59926456
3-benzylhexane-2,5-dione
CID 58379257
4-methyl-2-[[[2-methyl-3-(4-methylphenyl)propanoyl]amino]methyl]pentanoic acid
CID 120688017
2-benzyl-7-methyl-5-[[2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxo-N-(3-oxobutyl)octanamide
CID 159672009
(7S)-4-[3-(diaminomethylideneamino)propyl]-9-methyl-7-[[(2R)-2-(2-methylpropyl)-4-oxopentanoyl]amino]-3,6-dioxodecanoic acid
CID 159036149
[(1R)-3-methyl-1-[[(2R,5S)-7-methyl-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]butyl]boronic acid
CID 58546551

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4S,7R)-2-methyl-7-[(4-methylphenyl)methyl]-5,8-dioxononan-4-yl]-2-(2-methylpropyl)-4-oxopentanamide?
The IUPAC name of (2R)-N-[(4S,7R)-2-methyl-7-[(4-methylphenyl)methyl]-5,8-dioxononan-4-yl]-2-(2-methylpropyl)-4-oxopentanamide (CID 157492090) is (2R)-N-[(4S,7R)-2-methyl-7-[(4-methylphenyl)methyl]-5,8-dioxononan-4-yl]-2-(2-methylpropyl)-4-oxopentanamide.
What is the SMILES notation for (2R)-N-[(4S,7R)-2-methyl-7-[(4-methylphenyl)methyl]-5,8-dioxononan-4-yl]-2-(2-methylpropyl)-4-oxopentanamide?
The canonical SMILES for (2R)-N-[(4S,7R)-2-methyl-7-[(4-methylphenyl)methyl]-5,8-dioxononan-4-yl]-2-(2-methylpropyl)-4-oxopentanamide is CC(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc1ccc(C)cc1)C(C)=O.
What is the InChIKey of (2R)-N-[(4S,7R)-2-methyl-7-[(4-methylphenyl)methyl]-5,8-dioxononan-4-yl]-2-(2-methylpropyl)-4-oxopentanamide?
The InChIKey is KFWQMFLZZDKWFF-SDHSZQHLSA-N. The full InChI is InChI=1S/C27H41NO4/c1-17(2)12-24(14-20(6)29)27(32)28-25(13-18(3)4)26(31)16-23(21(7)30)15-22-10-8-19(5)9-11-22/h8-11,17-18,23-25H,12-16H2,1-7H3,(H,28,32)/t23-,24-,25+/m1/s1.
What are the key properties of (2R)-N-[(4S,7R)-2-methyl-7-[(4-methylphenyl)methyl]-5,8-dioxononan-4-yl]-2-(2-methylpropyl)-4-oxopentanamide?
(2R)-N-[(4S,7R)-2-methyl-7-[(4-methylphenyl)methyl]-5,8-dioxononan-4-yl]-2-(2-methylpropyl)-4-oxopentanamide has a molecular weight of 443.63 g/mol, XLogP of 4.87, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4S,7R)-2-methyl-7-[(4-methylphenyl)methyl]-5,8-dioxononan-4-yl]-2-(2-methylpropyl)-4-oxopentanamide is sourced from PubChem (CID 157492090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).