N-[(5S)-5-[[2-(2-methylphenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide

C33H38N4O4 — CID 165400408

IUPACN-[(5S)-5-[[2-(2-methylphenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide
SMILESC=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1C)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIInChI=1S/C33H38N4O4/c1-3-30(38)34-18-9-8-17-29(35-31(39)23-26-13-5-4-11-24(26)2)33(41)37-21-19-36(20-22-37)32(40)28-16-10-14-25-12-6-7-15-27(25)28/h3-7,10-16,29H,1,8-9,17-23H2,2H3,(H,34,38)(H,35,39)/t29-/m0/s1
InChIKeyQJLVBJOGNOFVAV-LJAQVGFWSA-N
MW554.69 g/mol
LogP3.63
Rot. Bonds11

About N-[(5S)-5-[[2-(2-methylphenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide

N-[(5S)-5-[[2-(2-methylphenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide (PubChem CID 165400408) has the molecular formula C33H38N4O4 and a molecular weight of 554.69 g/mol. Its IUPAC name is N-[(5S)-5-[[2-(2-methylphenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(5S)-5-[[2-(2-methylphenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide
PubChem CID165400408
Molecular FormulaC33H38N4O4
Molecular Weight554.69 g/mol
Exact Mass554.29
IUPAC NameN-[(5S)-5-[[2-(2-methylphenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide
SMILESC=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1C)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIInChI=1S/C33H38N4O4/c1-3-30(38)34-18-9-8-17-29(35-31(39)23-26-13-5-4-11-24(26)2)33(41)37-21-19-36(20-22-37)32(40)28-16-10-14-25-12-6-7-15-27(25)28/h3-7,10-16,29H,1,8-9,17-23H2,2H3,(H,34,38)(H,35,39)/t29-/m0/s1
InChIKeyQJLVBJOGNOFVAV-LJAQVGFWSA-N
XLogP3.63
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.69
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-[4-[(2S)-2-[[2-(2-methylphenyl)acetyl]amino]-6-(prop-2-enoylamino)hexanoyl]piperazin-1-yl]-1-oxopropan-2-yl]naphthalene-1-carboxamide
CID 171348018
N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]naphthalene-2-carboxamide
CID 71459379
N-[1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]benzamide
CID 78071993
benzyl N-[(2S)-1-oxo-1-piperidin-1-yl-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 71459380
benzyl (3R)-3-[4-(naphthalene-2-carbonyl)piperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate
CID 159802119
N-[(2-methylphenyl)methyl]prop-2-enamide
CID 43616523
2-amino-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]pentan-1-one
CID 75418356
benzyl N-[(2S)-1-(4,4-difluoropiperidin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 71459383
2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 51278984
N-[[2-[4-(1H-indole-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]prop-2-enamide
CID 166422134
1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108546808
ethyl-dimethyl-[(5S)-6-oxo-6-[[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]amino]-5-[3-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethoxy]propanoylamino]hexyl]azanium
CID 156867859

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-[[2-(2-methylphenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide?
The IUPAC name of N-[(5S)-5-[[2-(2-methylphenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide (CID 165400408) is N-[(5S)-5-[[2-(2-methylphenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide.
What is the SMILES notation for N-[(5S)-5-[[2-(2-methylphenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide?
The canonical SMILES for N-[(5S)-5-[[2-(2-methylphenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide is C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1C)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1.
What is the InChIKey of N-[(5S)-5-[[2-(2-methylphenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide?
The InChIKey is QJLVBJOGNOFVAV-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H38N4O4/c1-3-30(38)34-18-9-8-17-29(35-31(39)23-26-13-5-4-11-24(26)2)33(41)37-21-19-36(20-22-37)32(40)28-16-10-14-25-12-6-7-15-27(25)28/h3-7,10-16,29H,1,8-9,17-23H2,2H3,(H,34,38)(H,35,39)/t29-/m0/s1.
What are the key properties of N-[(5S)-5-[[2-(2-methylphenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide?
N-[(5S)-5-[[2-(2-methylphenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide has a molecular weight of 554.69 g/mol, XLogP of 3.63, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-[[2-(2-methylphenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide is sourced from PubChem (CID 165400408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).