tert-butyl N-[(1S)-2-[(Z)-3-methylidene-4-[2-(2-phenylethylsulfanyl)prop-2-enylideneamino]hex-4-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate

About tert-butyl N-[(1S)-2-[(Z)-3-methylidene-4-[2-(2-phenylethylsulfanyl)prop-2-enylideneamino]hex-4-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate

tert-butyl N-[(1S)-2-[(Z)-3-methylidene-4-[2-(2-phenylethylsulfanyl)prop-2-enylideneamino]hex-4-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate (PubChem CID 139524326) has the molecular formula C35H46N2O2S and a molecular weight of 558.83 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(Z)-3-methylidene-4-[2-(2-phenylethylsulfanyl)prop-2-enylideneamino]hex-4-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[(1S)-2-[(Z)-3-methylidene-4-[2-(2-phenylethylsulfanyl)prop-2-enylideneamino]hex-4-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate
PubChem CID	139524326
Molecular Formula	C35H46N2O2S
Molecular Weight	558.83 g/mol
Exact Mass	558.33
IUPAC Name	tert-butyl N-[(1S)-2-[(Z)-3-methylidene-4-[2-(2-phenylethylsulfanyl)prop-2-enylideneamino]hex-4-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate
SMILES	C=C(/C=N/C(=C\C)C(=C)CCC1(CCC)Cc2ccccc2[C@H]1NC(=O)OC(C)(C)C)SCCc1ccccc1
InChI	InChI=1S/C35H46N2O2S/c1-8-21-35(24-29-17-13-14-18-30(29)32(35)37-33(38)39-34(5,6)7)22-19-26(3)31(9-2)36-25-27(4)40-23-20-28-15-11-10-12-16-28/h9-18,25,32H,3-4,8,19-24H2,1-2,5-7H3,(H,37,38)/b31-9-,36-25+/t32-,35?/m1/s1
InChIKey	AHJCFPMCYUPANC-VTZBYGMISA-N
XLogP	9.40
TPSA	50.69 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	13
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.83
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(Z)-3-methylidene-4-[2-(2-phenylethylsulfanyl)prop-2-enylideneamino]hex-4-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-2-[(Z)-3-methylidene-4-[2-(2-phenylethylsulfanyl)prop-2-enylideneamino]hex-4-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate (CID 139524326) is tert-butyl N-[(1S)-2-[(Z)-3-methylidene-4-[2-(2-phenylethylsulfanyl)prop-2-enylideneamino]hex-4-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-2-[(Z)-3-methylidene-4-[2-(2-phenylethylsulfanyl)prop-2-enylideneamino]hex-4-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-2-[(Z)-3-methylidene-4-[2-(2-phenylethylsulfanyl)prop-2-enylideneamino]hex-4-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate is C=C(/C=N/C(=C\C)C(=C)CCC1(CCC)Cc2ccccc2[C@H]1NC(=O)OC(C)(C)C)SCCc1ccccc1.

What is the InChIKey of tert-butyl N-[(1S)-2-[(Z)-3-methylidene-4-[2-(2-phenylethylsulfanyl)prop-2-enylideneamino]hex-4-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate?

The InChIKey is AHJCFPMCYUPANC-VTZBYGMISA-N. The full InChI is InChI=1S/C35H46N2O2S/c1-8-21-35(24-29-17-13-14-18-30(29)32(35)37-33(38)39-34(5,6)7)22-19-26(3)31(9-2)36-25-27(4)40-23-20-28-15-11-10-12-16-28/h9-18,25,32H,3-4,8,19-24H2,1-2,5-7H3,(H,37,38)/b31-9-,36-25+/t32-,35?/m1/s1.

What are the key properties of tert-butyl N-[(1S)-2-[(Z)-3-methylidene-4-[2-(2-phenylethylsulfanyl)prop-2-enylideneamino]hex-4-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate?

tert-butyl N-[(1S)-2-[(Z)-3-methylidene-4-[2-(2-phenylethylsulfanyl)prop-2-enylideneamino]hex-4-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate has a molecular weight of 558.83 g/mol, XLogP of 9.40, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-2-[(Z)-3-methylidene-4-[2-(2-phenylethylsulfanyl)prop-2-enylideneamino]hex-4-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 139524326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).