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

C36H43N5O5 — CID 171348018

IUPACN-[(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
SMILESC=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1C)C(=O)N1CCN(C(=O)[C@H](C)NC(=O)c2cccc3ccccc23)CC1
InChIInChI=1S/C36H43N5O5/c1-4-32(42)37-19-10-9-18-31(39-33(43)24-28-14-6-5-12-25(28)2)36(46)41-22-20-40(21-23-41)35(45)26(3)38-34(44)30-17-11-15-27-13-7-8-16-29(27)30/h4-8,11-17,26,31H,1,9-10,18-24H2,2-3H3,(H,37,42)(H,38,44)(H,39,43)/t26-,31-/m0/s1
InChIKeyZOEKUVGKOXRGLK-HVNZXBJASA-N
MW625.77 g/mol
LogP3.14
Rot. Bonds13

About 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

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 (PubChem CID 171348018) has the molecular formula C36H43N5O5 and a molecular weight of 625.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID171348018
Molecular FormulaC36H43N5O5
Molecular Weight625.77 g/mol
Exact Mass625.33
IUPAC NameN-[(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
SMILESC=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1C)C(=O)N1CCN(C(=O)[C@H](C)NC(=O)c2cccc3ccccc23)CC1
InChIInChI=1S/C36H43N5O5/c1-4-32(42)37-19-10-9-18-31(39-33(43)24-28-14-6-5-12-25(28)2)36(46)41-22-20-40(21-23-41)35(45)26(3)38-34(44)30-17-11-15-27-13-7-8-16-29(27)30/h4-8,11-17,26,31H,1,9-10,18-24H2,2-3H3,(H,37,42)(H,38,44)(H,39,43)/t26-,31-/m0/s1
InChIKeyZOEKUVGKOXRGLK-HVNZXBJASA-N
XLogP3.14
TPSA127.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.77
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(5S)-5-[[2-(2-methylphenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide
CID 165400408
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
N-[1-(4-acetyl-1,4-diazepan-1-yl)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 134061617
N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 9146696
benzyl N-[(2S)-1-(4,4-difluoropiperidin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 71459383
N-[(2-methylphenyl)methyl]prop-2-enamide
CID 43616523
N-[(2S)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide
CID 2549935
N-[2-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 56544966
2-naphthalen-1-yl-N-[(2R)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]acetamide
CID 51968328
N-[[2-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]phenyl]methyl]prop-2-enamide
CID 167791724

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1C)C(=O)N1CCN(C(=O)[C@H](C)NC(=O)c2cccc3ccccc23)CC1.
What is the InChIKey of 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?
The InChIKey is ZOEKUVGKOXRGLK-HVNZXBJASA-N. The full InChI is InChI=1S/C36H43N5O5/c1-4-32(42)37-19-10-9-18-31(39-33(43)24-28-14-6-5-12-25(28)2)36(46)41-22-20-40(21-23-41)35(45)26(3)38-34(44)30-17-11-15-27-13-7-8-16-29(27)30/h4-8,11-17,26,31H,1,9-10,18-24H2,2-3H3,(H,37,42)(H,38,44)(H,39,43)/t26-,31-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 625.77 g/mol, XLogP of 3.14, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171348018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).