(3R)-3-hexadecyl-1-[(2R)-3-oxo-2-(1-phenyltetrazol-5-yl)sulfanyl-1,2-dihydroinden-5-yl]pyrrolidine-2,5-dione

C36H47N5O3S — CID 98214078

IUPAC(3R)-3-hexadecyl-1-[(2R)-3-oxo-2-(1-phenyltetrazol-5-yl)sulfanyl-1,2-dihydroinden-5-yl]pyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCCCC[C@@H]1CC(=O)N(c2ccc3c(c2)C(=O)[C@H](Sc2nnnn2-c2ccccc2)C3)C1=O
InChIInChI=1S/C36H47N5O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-28-25-33(42)40(35(28)44)30-23-22-27-24-32(34(43)31(27)26-30)45-36-37-38-39-41(36)29-20-17-15-18-21-29/h15,17-18,20-23,26,28,32H,2-14,16,19,24-25H2,1H3/t28-,32-/m1/s1
InChIKeyJYZFTBORWBCHAX-AKGWNBJDSA-N
MW629.87 g/mol
LogP8.31
Rot. Bonds19

About (3R)-3-hexadecyl-1-[(2R)-3-oxo-2-(1-phenyltetrazol-5-yl)sulfanyl-1,2-dihydroinden-5-yl]pyrrolidine-2,5-dione

(3R)-3-hexadecyl-1-[(2R)-3-oxo-2-(1-phenyltetrazol-5-yl)sulfanyl-1,2-dihydroinden-5-yl]pyrrolidine-2,5-dione (PubChem CID 98214078) has the molecular formula C36H47N5O3S and a molecular weight of 629.87 g/mol. Its IUPAC name is (3R)-3-hexadecyl-1-[(2R)-3-oxo-2-(1-phenyltetrazol-5-yl)sulfanyl-1,2-dihydroinden-5-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-hexadecyl-1-[(2R)-3-oxo-2-(1-phenyltetrazol-5-yl)sulfanyl-1,2-dihydroinden-5-yl]pyrrolidine-2,5-dione
PubChem CID98214078
Molecular FormulaC36H47N5O3S
Molecular Weight629.87 g/mol
Exact Mass629.34
IUPAC Name(3R)-3-hexadecyl-1-[(2R)-3-oxo-2-(1-phenyltetrazol-5-yl)sulfanyl-1,2-dihydroinden-5-yl]pyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCCCC[C@@H]1CC(=O)N(c2ccc3c(c2)C(=O)[C@H](Sc2nnnn2-c2ccccc2)C3)C1=O
InChIInChI=1S/C36H47N5O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-28-25-33(42)40(35(28)44)30-23-22-27-24-32(34(43)31(27)26-30)45-36-37-38-39-41(36)29-20-17-15-18-21-29/h15,17-18,20-23,26,28,32H,2-14,16,19,24-25H2,1H3/t28-,32-/m1/s1
InChIKeyJYZFTBORWBCHAX-AKGWNBJDSA-N
XLogP8.31
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.87
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R)-3-hexadecyl-1-[(2R)-3-oxo-2-(1-phenyltetrazol-5-yl)sulfanyl-1,2-dihydroinden-5-yl]pyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-hexadecyl-1-[(2S)-3-oxo-2-(1-phenyltetrazol-5-yl)sulfanyl-1,2-dihydroinden-5-yl]pyrrolidine-2,5-dione
CID 98214080
3-dodecylsulfanyl-1-[1-oxo-2-(1-phenyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-4-yl]pyrrolidine-2,5-dione
CID 70595771
1-(4-phenoxyphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione
CID 2936672
(2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 39340751
5-heptylsulfanyl-1-phenyltetrazole
CID 141458526
1-(4-methoxyphenyl)-3-pentylpyrrolidine-2,5-dione
CID 141142430
2-(1-phenyltetrazol-5-yl)sulfanylcyclopentan-1-one
CID 4825695
4-[5-[[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]sulfanyl]tetrazol-1-yl]benzoic acid
CID 51601928
3-[3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropylsulfanyl]-1-phenylpyrrolidine-2,5-dione
CID 132966697
5-[7-[(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]heptylsulfanyl]-1-phenyltetrazole
CID 102574729
4-[(3S)-3-butyl-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 98105119
N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]pentan-1-amine
CID 62577878

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hexadecyl-1-[(2R)-3-oxo-2-(1-phenyltetrazol-5-yl)sulfanyl-1,2-dihydroinden-5-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-hexadecyl-1-[(2R)-3-oxo-2-(1-phenyltetrazol-5-yl)sulfanyl-1,2-dihydroinden-5-yl]pyrrolidine-2,5-dione (CID 98214078) is (3R)-3-hexadecyl-1-[(2R)-3-oxo-2-(1-phenyltetrazol-5-yl)sulfanyl-1,2-dihydroinden-5-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-hexadecyl-1-[(2R)-3-oxo-2-(1-phenyltetrazol-5-yl)sulfanyl-1,2-dihydroinden-5-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-hexadecyl-1-[(2R)-3-oxo-2-(1-phenyltetrazol-5-yl)sulfanyl-1,2-dihydroinden-5-yl]pyrrolidine-2,5-dione is CCCCCCCCCCCCCCCC[C@@H]1CC(=O)N(c2ccc3c(c2)C(=O)[C@H](Sc2nnnn2-c2ccccc2)C3)C1=O.
What is the InChIKey of (3R)-3-hexadecyl-1-[(2R)-3-oxo-2-(1-phenyltetrazol-5-yl)sulfanyl-1,2-dihydroinden-5-yl]pyrrolidine-2,5-dione?
The InChIKey is JYZFTBORWBCHAX-AKGWNBJDSA-N. The full InChI is InChI=1S/C36H47N5O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-28-25-33(42)40(35(28)44)30-23-22-27-24-32(34(43)31(27)26-30)45-36-37-38-39-41(36)29-20-17-15-18-21-29/h15,17-18,20-23,26,28,32H,2-14,16,19,24-25H2,1H3/t28-,32-/m1/s1.
What are the key properties of (3R)-3-hexadecyl-1-[(2R)-3-oxo-2-(1-phenyltetrazol-5-yl)sulfanyl-1,2-dihydroinden-5-yl]pyrrolidine-2,5-dione?
(3R)-3-hexadecyl-1-[(2R)-3-oxo-2-(1-phenyltetrazol-5-yl)sulfanyl-1,2-dihydroinden-5-yl]pyrrolidine-2,5-dione has a molecular weight of 629.87 g/mol, XLogP of 8.31, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hexadecyl-1-[(2R)-3-oxo-2-(1-phenyltetrazol-5-yl)sulfanyl-1,2-dihydroinden-5-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 98214078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).