[(2S)-1-[4-[[(2S)-4-acetamido-2-acetyloxybutyl]-benzylamino]butyl-benzylamino]-6-oxoheptan-2-yl] acetate;sulfane

C35H55N3O6S2 — CID 159999660

IUPAC[(2S)-1-[4-[[(2S)-4-acetamido-2-acetyloxybutyl]-benzylamino]butyl-benzylamino]-6-oxoheptan-2-yl] acetate;sulfane
SMILESCC(=O)CCC[C@@H](CN(CCCCN(Cc1ccccc1)C[C@H](CCNC(C)=O)OC(C)=O)Cc1ccccc1)OC(C)=O.S.S
InChIInChI=1S/C35H51N3O6.2H2S/c1-28(39)14-13-19-34(43-30(3)41)26-37(24-32-15-7-5-8-16-32)22-11-12-23-38(25-33-17-9-6-10-18-33)27-35(44-31(4)42)20-21-36-29(2)40;;/h5-10,15-18,34-35H,11-14,19-27H2,1-4H3,(H,36,40);2*1H2/t34-,35-;;/m0../s1
InChIKeyOHZRBYYGPXTYHE-CZZKCPPWSA-N
MW677.97 g/mol
LogP5.15
Rot. Bonds22

About [(2S)-1-[4-[[(2S)-4-acetamido-2-acetyloxybutyl]-benzylamino]butyl-benzylamino]-6-oxoheptan-2-yl] acetate;sulfane

[(2S)-1-[4-[[(2S)-4-acetamido-2-acetyloxybutyl]-benzylamino]butyl-benzylamino]-6-oxoheptan-2-yl] acetate;sulfane (PubChem CID 159999660) has the molecular formula C35H55N3O6S2 and a molecular weight of 677.97 g/mol. Its IUPAC name is [(2S)-1-[4-[[(2S)-4-acetamido-2-acetyloxybutyl]-benzylamino]butyl-benzylamino]-6-oxoheptan-2-yl] acetate;sulfane.

Molecular Properties

Compound Name[(2S)-1-[4-[[(2S)-4-acetamido-2-acetyloxybutyl]-benzylamino]butyl-benzylamino]-6-oxoheptan-2-yl] acetate;sulfane
PubChem CID159999660
Molecular FormulaC35H55N3O6S2
Molecular Weight677.97 g/mol
Exact Mass677.35
IUPAC Name[(2S)-1-[4-[[(2S)-4-acetamido-2-acetyloxybutyl]-benzylamino]butyl-benzylamino]-6-oxoheptan-2-yl] acetate;sulfane
SMILESCC(=O)CCC[C@@H](CN(CCCCN(Cc1ccccc1)C[C@H](CCNC(C)=O)OC(C)=O)Cc1ccccc1)OC(C)=O.S.S
InChIInChI=1S/C35H51N3O6.2H2S/c1-28(39)14-13-19-34(43-30(3)41)26-37(24-32-15-7-5-8-16-32)22-11-12-23-38(25-33-17-9-6-10-18-33)27-35(44-31(4)42)20-21-36-29(2)40;;/h5-10,15-18,34-35H,11-14,19-27H2,1-4H3,(H,36,40);2*1H2/t34-,35-;;/m0../s1
InChIKeyOHZRBYYGPXTYHE-CZZKCPPWSA-N
XLogP5.15
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.97
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-chloro-3-(dibenzylamino)propan-2-yl] acetate
CID 89478837
5-[benzyl(ethyl)amino]pentan-2-one
CID 62050785
4-[[(2-ethoxy-2-phenylethyl)-(5-oxohexyl)amino]methyl]benzoic acid
CID 144830109
3-[benzyl(ethyl)amino]-N-(3-methylbutyl)propanamide
CID 109023063
[(1S)-2-[benzyl(methyl)amino]-1-phenylethyl] acetate
CID 14059972
9-[benzyl(8-oxononyl)amino]nonan-2-one;methane;methyl 8-bromooctanoate;phenylmethanamine
CID 158083209
bis[5-[benzyl(hexyl)amino]pentan-2-yl] carbonate
CID 18944409
4-[benzyl(2,2-difluoroethyl)amino]butanoic acid
CID 119145583
methyl 6-[benzyl-(3-chloro-2-hydroxypropyl)amino]-2-methylhexanoate
CID 18338425
(1-acetamido-1,5-diphenylpentan-3-yl) acetate
CID 101129152
N-(3-hydroxy-3-phenylpropyl)acetamide
CID 67579721
4-[[[2-(3-chlorophenyl)-2-[[4-(2-phenylethyl)phenyl]methoxy]ethyl]-(9-oxodecyl)amino]methyl]benzoic acid
CID 144830150

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[[(2S)-4-acetamido-2-acetyloxybutyl]-benzylamino]butyl-benzylamino]-6-oxoheptan-2-yl] acetate;sulfane?
The IUPAC name of [(2S)-1-[4-[[(2S)-4-acetamido-2-acetyloxybutyl]-benzylamino]butyl-benzylamino]-6-oxoheptan-2-yl] acetate;sulfane (CID 159999660) is [(2S)-1-[4-[[(2S)-4-acetamido-2-acetyloxybutyl]-benzylamino]butyl-benzylamino]-6-oxoheptan-2-yl] acetate;sulfane.
What is the SMILES notation for [(2S)-1-[4-[[(2S)-4-acetamido-2-acetyloxybutyl]-benzylamino]butyl-benzylamino]-6-oxoheptan-2-yl] acetate;sulfane?
The canonical SMILES for [(2S)-1-[4-[[(2S)-4-acetamido-2-acetyloxybutyl]-benzylamino]butyl-benzylamino]-6-oxoheptan-2-yl] acetate;sulfane is CC(=O)CCC[C@@H](CN(CCCCN(Cc1ccccc1)C[C@H](CCNC(C)=O)OC(C)=O)Cc1ccccc1)OC(C)=O.S.S.
What is the InChIKey of [(2S)-1-[4-[[(2S)-4-acetamido-2-acetyloxybutyl]-benzylamino]butyl-benzylamino]-6-oxoheptan-2-yl] acetate;sulfane?
The InChIKey is OHZRBYYGPXTYHE-CZZKCPPWSA-N. The full InChI is InChI=1S/C35H51N3O6.2H2S/c1-28(39)14-13-19-34(43-30(3)41)26-37(24-32-15-7-5-8-16-32)22-11-12-23-38(25-33-17-9-6-10-18-33)27-35(44-31(4)42)20-21-36-29(2)40;;/h5-10,15-18,34-35H,11-14,19-27H2,1-4H3,(H,36,40);2*1H2/t34-,35-;;/m0../s1.
What are the key properties of [(2S)-1-[4-[[(2S)-4-acetamido-2-acetyloxybutyl]-benzylamino]butyl-benzylamino]-6-oxoheptan-2-yl] acetate;sulfane?
[(2S)-1-[4-[[(2S)-4-acetamido-2-acetyloxybutyl]-benzylamino]butyl-benzylamino]-6-oxoheptan-2-yl] acetate;sulfane has a molecular weight of 677.97 g/mol, XLogP of 5.15, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[[(2S)-4-acetamido-2-acetyloxybutyl]-benzylamino]butyl-benzylamino]-6-oxoheptan-2-yl] acetate;sulfane is sourced from PubChem (CID 159999660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).