benzenethiol;7-[4-[2-oxo-2-(2-phenylethylamino)ethyl]naphthalen-1-yl]-6-phenylheptanamide

C39H42N2O2S — CID 142024806

IUPACbenzenethiol;7-[4-[2-oxo-2-(2-phenylethylamino)ethyl]naphthalen-1-yl]-6-phenylheptanamide
SMILESNC(=O)CCCCC(Cc1ccc(CC(=O)NCCc2ccccc2)c2ccccc12)c1ccccc1.Sc1ccccc1
InChIInChI=1S/C33H36N2O2.C6H6S/c34-32(36)18-10-7-15-27(26-13-5-2-6-14-26)23-28-19-20-29(31-17-9-8-16-30(28)31)24-33(37)35-22-21-25-11-3-1-4-12-25;7-6-4-2-1-3-5-6/h1-6,8-9,11-14,16-17,19-20,27H,7,10,15,18,21-24H2,(H2,34,36)(H,35,37);1-5,7H
InChIKeyRJVRQDMYQPOCKH-UHFFFAOYSA-N
MW602.84 g/mol
LogP8.09
Rot. Bonds13

About benzenethiol;7-[4-[2-oxo-2-(2-phenylethylamino)ethyl]naphthalen-1-yl]-6-phenylheptanamide

benzenethiol;7-[4-[2-oxo-2-(2-phenylethylamino)ethyl]naphthalen-1-yl]-6-phenylheptanamide (PubChem CID 142024806) has the molecular formula C39H42N2O2S and a molecular weight of 602.84 g/mol. Its IUPAC name is benzenethiol;7-[4-[2-oxo-2-(2-phenylethylamino)ethyl]naphthalen-1-yl]-6-phenylheptanamide.

Molecular Properties

Compound Namebenzenethiol;7-[4-[2-oxo-2-(2-phenylethylamino)ethyl]naphthalen-1-yl]-6-phenylheptanamide
PubChem CID142024806
Molecular FormulaC39H42N2O2S
Molecular Weight602.84 g/mol
Exact Mass602.30
IUPAC Namebenzenethiol;7-[4-[2-oxo-2-(2-phenylethylamino)ethyl]naphthalen-1-yl]-6-phenylheptanamide
SMILESNC(=O)CCCCC(Cc1ccc(CC(=O)NCCc2ccccc2)c2ccccc12)c1ccccc1.Sc1ccccc1
InChIInChI=1S/C33H36N2O2.C6H6S/c34-32(36)18-10-7-15-27(26-13-5-2-6-14-26)23-28-19-20-29(31-17-9-8-16-30(28)31)24-33(37)35-22-21-25-11-3-1-4-12-25;7-6-4-2-1-3-5-6/h1-6,8-9,11-14,16-17,19-20,27H,7,10,15,18,21-24H2,(H2,34,36)(H,35,37);1-5,7H
InChIKeyRJVRQDMYQPOCKH-UHFFFAOYSA-N
XLogP8.09
TPSA72.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.84
LogP ≤ 58.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-[5-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]naphthalen-1-yl]-4-phenylpentanoic acid
CID 139938517
(2S)-5-amino-2-[6-[[(4S)-4-carboxy-4-(4-phenylbutanoylamino)butanoyl]amino]hexanoylamino]-5-oxopentanoic acid
CID 70141954
2-naphthalen-1-yl-N-(3-phenylpropyl)acetamide
CID 4807047
(2S)-2-amino-N'-(2-phenylethyl)pentanediamide
CID 58987488
N'-benzylbutanediamide
CID 4682951
4-phenyl-N-(2-phenylethyl)butanamide;propane
CID 143447835
4-amino-N-(2-phenylethyl)-4-sulfanylidenebutanamide
CID 94263404
2-(2-bromophenyl)-N-(2-phenylethyl)acetamide
CID 86025438
5-(benzylamino)-5-oxo-3-phenylpentanoic acid
CID 70196436
5-(benzylcarbamoylamino)pentanamide
CID 106235188
5-oxo-N-(2-phenylethyl)octanamide
CID 90063979
N-(3,3-diphenylpropyl)-2-naphthalen-1-ylacetamide
CID 7935580

Frequently Asked Questions

What is the IUPAC name of benzenethiol;7-[4-[2-oxo-2-(2-phenylethylamino)ethyl]naphthalen-1-yl]-6-phenylheptanamide?
The IUPAC name of benzenethiol;7-[4-[2-oxo-2-(2-phenylethylamino)ethyl]naphthalen-1-yl]-6-phenylheptanamide (CID 142024806) is benzenethiol;7-[4-[2-oxo-2-(2-phenylethylamino)ethyl]naphthalen-1-yl]-6-phenylheptanamide.
What is the SMILES notation for benzenethiol;7-[4-[2-oxo-2-(2-phenylethylamino)ethyl]naphthalen-1-yl]-6-phenylheptanamide?
The canonical SMILES for benzenethiol;7-[4-[2-oxo-2-(2-phenylethylamino)ethyl]naphthalen-1-yl]-6-phenylheptanamide is NC(=O)CCCCC(Cc1ccc(CC(=O)NCCc2ccccc2)c2ccccc12)c1ccccc1.Sc1ccccc1.
What is the InChIKey of benzenethiol;7-[4-[2-oxo-2-(2-phenylethylamino)ethyl]naphthalen-1-yl]-6-phenylheptanamide?
The InChIKey is RJVRQDMYQPOCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O2.C6H6S/c34-32(36)18-10-7-15-27(26-13-5-2-6-14-26)23-28-19-20-29(31-17-9-8-16-30(28)31)24-33(37)35-22-21-25-11-3-1-4-12-25;7-6-4-2-1-3-5-6/h1-6,8-9,11-14,16-17,19-20,27H,7,10,15,18,21-24H2,(H2,34,36)(H,35,37);1-5,7H.
What are the key properties of benzenethiol;7-[4-[2-oxo-2-(2-phenylethylamino)ethyl]naphthalen-1-yl]-6-phenylheptanamide?
benzenethiol;7-[4-[2-oxo-2-(2-phenylethylamino)ethyl]naphthalen-1-yl]-6-phenylheptanamide has a molecular weight of 602.84 g/mol, XLogP of 8.09, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenethiol;7-[4-[2-oxo-2-(2-phenylethylamino)ethyl]naphthalen-1-yl]-6-phenylheptanamide is sourced from PubChem (CID 142024806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).