(2S)-2-acetamido-N-[(2S,5R)-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]-4-methylpentanamide

C27H34N2O4 — CID 163523422

IUPAC(2S)-2-acetamido-N-[(2S,5R)-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]-4-methylpentanamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@H](C=O)Cc1ccccc1
InChIInChI=1S/C27H34N2O4/c1-19(2)14-25(28-20(3)31)27(33)29-24(16-22-12-8-5-9-13-22)26(32)17-23(18-30)15-21-10-6-4-7-11-21/h4-13,18-19,23-25H,14-17H2,1-3H3,(H,28,31)(H,29,33)/t23-,24+,25+/m1/s1
InChIKeyBDVMNHHSVGFPCH-DSITVLBTSA-N
MW450.58 g/mol
LogP3.28
Rot. Bonds13

About (2S)-2-acetamido-N-[(2S,5R)-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]-4-methylpentanamide

(2S)-2-acetamido-N-[(2S,5R)-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]-4-methylpentanamide (PubChem CID 163523422) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S,5R)-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(2S,5R)-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]-4-methylpentanamide
PubChem CID163523422
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name(2S)-2-acetamido-N-[(2S,5R)-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]-4-methylpentanamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@H](C=O)Cc1ccccc1
InChIInChI=1S/C27H34N2O4/c1-19(2)14-25(28-20(3)31)27(33)29-24(16-22-12-8-5-9-13-22)26(32)17-23(18-30)15-21-10-6-4-7-11-21/h4-13,18-19,23-25H,14-17H2,1-3H3,(H,28,31)(H,29,33)/t23-,24+,25+/m1/s1
InChIKeyBDVMNHHSVGFPCH-DSITVLBTSA-N
XLogP3.28
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-acetamido-N-[(2R)-4-amino-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide
CID 101146922
2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide
CID 14703982
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-4-bromo-3-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide
CID 15296364
(2S)-2-acetamido-4-methyl-N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]pentanamide
CID 3082654
2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71463173
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-4-methylpentanamide
CID 71575926
(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 54751673
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 175804423
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
(2S)-4-methyl-2-(methylamino)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]pentanamide
CID 122429933
2-[[2-[(2-formyl-4-hydroxybutyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 170328413
(3S)-3-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxo-5-sulfanylpentanoic acid
CID 134159779

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2S,5R)-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-acetamido-N-[(2S,5R)-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]-4-methylpentanamide (CID 163523422) is (2S)-2-acetamido-N-[(2S,5R)-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(2S,5R)-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(2S,5R)-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]-4-methylpentanamide is CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@H](C=O)Cc1ccccc1.
What is the InChIKey of (2S)-2-acetamido-N-[(2S,5R)-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]-4-methylpentanamide?
The InChIKey is BDVMNHHSVGFPCH-DSITVLBTSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-19(2)14-25(28-20(3)31)27(33)29-24(16-22-12-8-5-9-13-22)26(32)17-23(18-30)15-21-10-6-4-7-11-21/h4-13,18-19,23-25H,14-17H2,1-3H3,(H,28,31)(H,29,33)/t23-,24+,25+/m1/s1.
What are the key properties of (2S)-2-acetamido-N-[(2S,5R)-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]-4-methylpentanamide?
(2S)-2-acetamido-N-[(2S,5R)-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]-4-methylpentanamide has a molecular weight of 450.58 g/mol, XLogP of 3.28, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(2S,5R)-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 163523422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).