benzyl (3R)-3-[4-(naphthalene-2-carbonyl)piperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate

C33H37N3O5 — CID 159802119

IUPACbenzyl (3R)-3-[4-(naphthalene-2-carbonyl)piperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate
SMILESC=CC(=O)NCCCCC(CC(=O)OCc1ccccc1)C(=O)N1CCN(C(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C33H37N3O5/c1-2-30(37)34-17-9-8-14-28(23-31(38)41-24-25-10-4-3-5-11-25)32(39)35-18-20-36(21-19-35)33(40)29-16-15-26-12-6-7-13-27(26)22-29/h2-7,10-13,15-16,22,28H,1,8-9,14,17-21,23-24H2,(H,34,37)
InChIKeyYHZUDWRYKUORDJ-UHFFFAOYSA-N
MW555.68 g/mol
LogP4.35
Rot. Bonds12

About benzyl (3R)-3-[4-(naphthalene-2-carbonyl)piperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate

benzyl (3R)-3-[4-(naphthalene-2-carbonyl)piperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate (PubChem CID 159802119) has the molecular formula C33H37N3O5 and a molecular weight of 555.68 g/mol. Its IUPAC name is benzyl (3R)-3-[4-(naphthalene-2-carbonyl)piperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate.

Molecular Properties

Compound Namebenzyl (3R)-3-[4-(naphthalene-2-carbonyl)piperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate
PubChem CID159802119
Molecular FormulaC33H37N3O5
Molecular Weight555.68 g/mol
Exact Mass555.27
IUPAC Namebenzyl (3R)-3-[4-(naphthalene-2-carbonyl)piperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate
SMILESC=CC(=O)NCCCCC(CC(=O)OCc1ccccc1)C(=O)N1CCN(C(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C33H37N3O5/c1-2-30(37)34-17-9-8-14-28(23-31(38)41-24-25-10-4-3-5-11-25)32(39)35-18-20-36(21-19-35)33(40)29-16-15-26-12-6-7-13-27(26)22-29/h2-7,10-13,15-16,22,28H,1,8-9,14,17-21,23-24H2,(H,34,37)
InChIKeyYHZUDWRYKUORDJ-UHFFFAOYSA-N
XLogP4.35
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.68
LogP ≤ 54.35
H-Bond Donors ≤ 51
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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Launch Full Analysis

Related Compounds

benzyl N-[(2S)-1-oxo-1-piperidin-1-yl-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 71459380
(2R)-2-[2-[(4-tert-butylphenyl)methoxy]-2-oxoethyl]-6-(prop-2-enoylamino)hexanoic acid
CID 160592192
benzyl N-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 78074666
benzyl (3R)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate;benzyl (3R)-3-[4-[(7-methyl-2-oxochromen-3-yl)methyl]piperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate
CID 160634281
benzyl N-[(2S)-1-(4,4-difluoropiperidin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 71459383
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
benzyl N-[(2S)-1-[4-(benzenesulfonylmethyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 153299590
benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)hexan-2-yl]carbamate
CID 71459386
N-[(5S)-5-[[2-(2-methylphenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide
CID 165400408
benzyl 4-[[(4S)-4-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]amino]butanoate
CID 90876674
naphthalen-2-yl-(4-prop-2-enylpiperazin-1-yl)methanone
CID 17108671
N-[1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]benzamide
CID 78071993

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[4-(naphthalene-2-carbonyl)piperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate?
The IUPAC name of benzyl (3R)-3-[4-(naphthalene-2-carbonyl)piperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate (CID 159802119) is benzyl (3R)-3-[4-(naphthalene-2-carbonyl)piperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate.
What is the SMILES notation for benzyl (3R)-3-[4-(naphthalene-2-carbonyl)piperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate?
The canonical SMILES for benzyl (3R)-3-[4-(naphthalene-2-carbonyl)piperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate is C=CC(=O)NCCCCC(CC(=O)OCc1ccccc1)C(=O)N1CCN(C(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of benzyl (3R)-3-[4-(naphthalene-2-carbonyl)piperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate?
The InChIKey is YHZUDWRYKUORDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O5/c1-2-30(37)34-17-9-8-14-28(23-31(38)41-24-25-10-4-3-5-11-25)32(39)35-18-20-36(21-19-35)33(40)29-16-15-26-12-6-7-13-27(26)22-29/h2-7,10-13,15-16,22,28H,1,8-9,14,17-21,23-24H2,(H,34,37).
What are the key properties of benzyl (3R)-3-[4-(naphthalene-2-carbonyl)piperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate?
benzyl (3R)-3-[4-(naphthalene-2-carbonyl)piperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate has a molecular weight of 555.68 g/mol, XLogP of 4.35, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[4-(naphthalene-2-carbonyl)piperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate is sourced from PubChem (CID 159802119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).