(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptan-1-ol;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoate;sulfane

C48H76N2O3S4 — CID 159528870

IUPAC(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptan-1-ol;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoate;sulfane
SMILESCCCC[C@@H](CC(=O)OC(C)(C)C)N(Cc1ccccc1)[C@@H](C)c1ccccc1.CCCC[C@@H](CCO)N(Cc1ccccc1)[C@@H](C)c1ccccc1.S.S.S.S
InChIInChI=1S/C26H37NO2.C22H31NO.4H2S/c1-6-7-18-24(19-25(28)29-26(3,4)5)27(20-22-14-10-8-11-15-22)21(2)23-16-12-9-13-17-23;1-3-4-15-22(16-17-24)23(18-20-11-7-5-8-12-20)19(2)21-13-9-6-10-14-21;;;;/h8-17,21,24H,6-7,18-20H2,1-5H3;5-14,19,22,24H,3-4,15-18H2,1-2H3;4*1H2/t21-,24-;19-,22-;;;;/m00..../s1
InChIKeyMCSUTAODGWCSML-ZSXDVWMVSA-N
MW857.42 g/mol
LogP12.18
Rot. Bonds20

About (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptan-1-ol;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoate;sulfane

(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptan-1-ol;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoate;sulfane (PubChem CID 159528870) has the molecular formula C48H76N2O3S4 and a molecular weight of 857.42 g/mol. Its IUPAC name is (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptan-1-ol;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoate;sulfane.

Molecular Properties

Compound Name(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptan-1-ol;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoate;sulfane
PubChem CID159528870
Molecular FormulaC48H76N2O3S4
Molecular Weight857.42 g/mol
Exact Mass856.47
IUPAC Name(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptan-1-ol;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoate;sulfane
SMILESCCCC[C@@H](CC(=O)OC(C)(C)C)N(Cc1ccccc1)[C@@H](C)c1ccccc1.CCCC[C@@H](CCO)N(Cc1ccccc1)[C@@H](C)c1ccccc1.S.S.S.S
InChIInChI=1S/C26H37NO2.C22H31NO.4H2S/c1-6-7-18-24(19-25(28)29-26(3,4)5)27(20-22-14-10-8-11-15-22)21(2)23-16-12-9-13-17-23;1-3-4-15-22(16-17-24)23(18-20-11-7-5-8-12-20)19(2)21-13-9-6-10-14-21;;;;/h8-17,21,24H,6-7,18-20H2,1-5H3;5-14,19,22,24H,3-4,15-18H2,1-2H3;4*1H2/t21-,24-;19-,22-;;;;/m00..../s1
InChIKeyMCSUTAODGWCSML-ZSXDVWMVSA-N
XLogP12.18
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.42
LogP ≤ 512.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptan-1-ol;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoate;sulfane with MolForge

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Related Compounds

tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-fluoro-3-phenylpropanoate
CID 11293421
tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]octanoate
CID 10716471
tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-phenylphenyl)propanoate
CID 135001314
Propan-2-yl 3-(dibenzylamino)-3-(4-fluorophenyl)propanoate
CID 102007827
ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate
CID 15453755
Tert-butyl 3-[benzyl(1-phenylethyl)amino]-3-(3-fluorophenyl)propanoate
CID 22146743
ethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-fluoro-3-phenylphenyl)propanoate
CID 53726154
(S)-3-[(R)-benzyl-(1-phenyl-ethyl)-amino]-3-(3-fluoro-phenyl)-propionic acid tert-butyl ester
CID 57120104
tert-butyl (3R)-3-[benzyl(1-phenylethyl)amino]-3-(3-fluorophenyl)propanoate
CID 69661800
tert-butyl (3S)-3-[benzyl(1-phenylethyl)amino]-3-(3-fluorophenyl)propanoate
CID 69661802
Ethyl 3-[benzyl(1-phenylethyl)amino]-3-(3-fluoro-4-phenylphenyl)propanoate
CID 69779747
3-[Benzyl-(1(R)-phenylethyl)-amino]-3-(2-fluoro-biphenyl-4-yl)-propionic acid ethyl ester
CID 69779750

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptan-1-ol;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoate;sulfane?
The IUPAC name of (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptan-1-ol;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoate;sulfane (CID 159528870) is (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptan-1-ol;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoate;sulfane.
What is the SMILES notation for (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptan-1-ol;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoate;sulfane?
The canonical SMILES for (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptan-1-ol;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoate;sulfane is CCCC[C@@H](CC(=O)OC(C)(C)C)N(Cc1ccccc1)[C@@H](C)c1ccccc1.CCCC[C@@H](CCO)N(Cc1ccccc1)[C@@H](C)c1ccccc1.S.S.S.S.
What is the InChIKey of (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptan-1-ol;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoate;sulfane?
The InChIKey is MCSUTAODGWCSML-ZSXDVWMVSA-N. The full InChI is InChI=1S/C26H37NO2.C22H31NO.4H2S/c1-6-7-18-24(19-25(28)29-26(3,4)5)27(20-22-14-10-8-11-15-22)21(2)23-16-12-9-13-17-23;1-3-4-15-22(16-17-24)23(18-20-11-7-5-8-12-20)19(2)21-13-9-6-10-14-21;;;;/h8-17,21,24H,6-7,18-20H2,1-5H3;5-14,19,22,24H,3-4,15-18H2,1-2H3;4*1H2/t21-,24-;19-,22-;;;;/m00..../s1.
What are the key properties of (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptan-1-ol;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoate;sulfane?
(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptan-1-ol;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoate;sulfane has a molecular weight of 857.42 g/mol, XLogP of 12.18, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptan-1-ol;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoate;sulfane is sourced from PubChem (CID 159528870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).