2-[(2-acetamidoacetyl)amino]-5-(methylamino)-N-[2-oxo-2-[[1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]amino]ethyl]pentanamide

C23H34N6O6 — CID 126763325

IUPAC2-[(2-acetamidoacetyl)amino]-5-(methylamino)-N-[2-oxo-2-[[1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]amino]ethyl]pentanamide
SMILESCNCCCC(NC(=O)CNC(C)=O)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NCC=O
InChIInChI=1S/C23H34N6O6/c1-16(31)26-14-20(32)28-18(9-6-10-24-2)22(34)27-15-21(33)29-19(23(35)25-11-12-30)13-17-7-4-3-5-8-17/h3-5,7-8,12,18-19,24H,6,9-11,13-15H2,1-2H3,(H,25,35)(H,26,31)(H,27,34)(H,28,32)(H,29,33)
InChIKeyAPUHUUHKQJUZNV-UHFFFAOYSA-N
MW490.56 g/mol
LogP-2.23
Rot. Bonds16

About 2-[(2-acetamidoacetyl)amino]-5-(methylamino)-N-[2-oxo-2-[[1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]amino]ethyl]pentanamide

2-[(2-acetamidoacetyl)amino]-5-(methylamino)-N-[2-oxo-2-[[1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]amino]ethyl]pentanamide (PubChem CID 126763325) has the molecular formula C23H34N6O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is 2-[(2-acetamidoacetyl)amino]-5-(methylamino)-N-[2-oxo-2-[[1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]amino]ethyl]pentanamide.

Molecular Properties

Compound Name2-[(2-acetamidoacetyl)amino]-5-(methylamino)-N-[2-oxo-2-[[1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]amino]ethyl]pentanamide
PubChem CID126763325
Molecular FormulaC23H34N6O6
Molecular Weight490.56 g/mol
Exact Mass490.25
IUPAC Name2-[(2-acetamidoacetyl)amino]-5-(methylamino)-N-[2-oxo-2-[[1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]amino]ethyl]pentanamide
SMILESCNCCCC(NC(=O)CNC(C)=O)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NCC=O
InChIInChI=1S/C23H34N6O6/c1-16(31)26-14-20(32)28-18(9-6-10-24-2)22(34)27-15-21(33)29-19(23(35)25-11-12-30)13-17-7-4-3-5-8-17/h3-5,7-8,12,18-19,24H,6,9-11,13-15H2,1-2H3,(H,25,35)(H,26,31)(H,27,34)(H,28,32)(H,29,33)
InChIKeyAPUHUUHKQJUZNV-UHFFFAOYSA-N
XLogP-2.23
TPSA174.60 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 5-2.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(2-acetamidoacetyl)amino]-N-benzyl-3-phenylpropanamide
CID 101192058
2-[(2-acetamidoacetyl)amino]-N-[(2S)-4-amino-1-[[1-[[2-[[(2S)-1-[(1-amino-1,5-dioxopentan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]-5-(methylamino)pentanamide
CID 126763370
2-(methylamino)-N-[6-(methylamino)hexyl]-3-phenylpropanamide
CID 172626022
(2R)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-phenylpropanoic acid
CID 119367206
(2S)-2-amino-N-[2-[6-(methylamino)hexylamino]-2-oxoethyl]-3-phenylpropanamide
CID 118485925
6-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[[1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]hexanamide
CID 172620074
(2S)-N-ethyl-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-3-phenylpropanamide
CID 135192567
(2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[(2-chloroacetyl)amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]hexanoic acid
CID 59710612
(2S)-2-(methylamino)-N-[2-(methylamino)ethyl]-3-phenylpropanamide
CID 100959272
(2S)-5-[[amino(dimethylamino)methylidene]amino]-N-[1-[2-(methylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-2-(4-oxopentanoylamino)pentanamide
CID 177240626
2-[(2-acetamidoacetyl)amino]-N-[2-[[(2S)-6-amino-1-[[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]pentanediamide
CID 166919819
benzyl N-[(2S)-1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]carbamate
CID 15488851

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamidoacetyl)amino]-5-(methylamino)-N-[2-oxo-2-[[1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]amino]ethyl]pentanamide?
The IUPAC name of 2-[(2-acetamidoacetyl)amino]-5-(methylamino)-N-[2-oxo-2-[[1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]amino]ethyl]pentanamide (CID 126763325) is 2-[(2-acetamidoacetyl)amino]-5-(methylamino)-N-[2-oxo-2-[[1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]amino]ethyl]pentanamide.
What is the SMILES notation for 2-[(2-acetamidoacetyl)amino]-5-(methylamino)-N-[2-oxo-2-[[1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]amino]ethyl]pentanamide?
The canonical SMILES for 2-[(2-acetamidoacetyl)amino]-5-(methylamino)-N-[2-oxo-2-[[1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]amino]ethyl]pentanamide is CNCCCC(NC(=O)CNC(C)=O)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NCC=O.
What is the InChIKey of 2-[(2-acetamidoacetyl)amino]-5-(methylamino)-N-[2-oxo-2-[[1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]amino]ethyl]pentanamide?
The InChIKey is APUHUUHKQJUZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O6/c1-16(31)26-14-20(32)28-18(9-6-10-24-2)22(34)27-15-21(33)29-19(23(35)25-11-12-30)13-17-7-4-3-5-8-17/h3-5,7-8,12,18-19,24H,6,9-11,13-15H2,1-2H3,(H,25,35)(H,26,31)(H,27,34)(H,28,32)(H,29,33).
What are the key properties of 2-[(2-acetamidoacetyl)amino]-5-(methylamino)-N-[2-oxo-2-[[1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]amino]ethyl]pentanamide?
2-[(2-acetamidoacetyl)amino]-5-(methylamino)-N-[2-oxo-2-[[1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]amino]ethyl]pentanamide has a molecular weight of 490.56 g/mol, XLogP of -2.23, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamidoacetyl)amino]-5-(methylamino)-N-[2-oxo-2-[[1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]amino]ethyl]pentanamide is sourced from PubChem (CID 126763325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).