S-[(2S)-3-[[(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-1-(methylamino)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl] benzenecarbothioate

C24H31N3O3S2 — CID 152760802

IUPACS-[(2S)-3-[[(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-1-(methylamino)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl] benzenecarbothioate
SMILESCNC(=O)[C@H](CSCc1ccc(N(C)C)cc1)NC(=O)[C@H](C)CSC(=O)c1ccccc1
InChIInChI=1S/C24H31N3O3S2/c1-17(14-32-24(30)19-8-6-5-7-9-19)22(28)26-21(23(29)25-2)16-31-15-18-10-12-20(13-11-18)27(3)4/h5-13,17,21H,14-16H2,1-4H3,(H,25,29)(H,26,28)/t17-,21+/m1/s1
InChIKeyYVYIIVXFPPTEIM-UTKZUKDTSA-N
MW473.66 g/mol
LogP3.43
Rot. Bonds11

About S-[(2S)-3-[[(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-1-(methylamino)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl] benzenecarbothioate

S-[(2S)-3-[[(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-1-(methylamino)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl] benzenecarbothioate (PubChem CID 152760802) has the molecular formula C24H31N3O3S2 and a molecular weight of 473.66 g/mol. Its IUPAC name is S-[(2S)-3-[[(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-1-(methylamino)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[(2S)-3-[[(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-1-(methylamino)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl] benzenecarbothioate
PubChem CID152760802
Molecular FormulaC24H31N3O3S2
Molecular Weight473.66 g/mol
Exact Mass473.18
IUPAC NameS-[(2S)-3-[[(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-1-(methylamino)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl] benzenecarbothioate
SMILESCNC(=O)[C@H](CSCc1ccc(N(C)C)cc1)NC(=O)[C@H](C)CSC(=O)c1ccccc1
InChIInChI=1S/C24H31N3O3S2/c1-17(14-32-24(30)19-8-6-5-7-9-19)22(28)26-21(23(29)25-2)16-31-15-18-10-12-20(13-11-18)27(3)4/h5-13,17,21H,14-16H2,1-4H3,(H,25,29)(H,26,28)/t17-,21+/m1/s1
InChIKeyYVYIIVXFPPTEIM-UTKZUKDTSA-N
XLogP3.43
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.66
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[(2S)-3-[[(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-1-(methylamino)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl] benzenecarbothioate with MolForge

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Related Compounds

(2S)-2-[(3-benzylsulfanyl-2-methylpropanoyl)amino]-2-[[4-(dimethylamino)phenyl]methylsulfanyl]propanoic acid
CID 67589540
(2R)-2-amino-3-benzylsulfanyl-N-[4-(dimethylamino)phenyl]propanamide
CID 22805618
3-[(4-methoxyphenyl)methylsulfanyl]-N-[3-[(4-methoxyphenyl)methylsulfanyl]-1-(methylamino)-1-oxopropan-2-yl]-2-(methylamino)propanamide
CID 155388326
(2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-3-[1-(4-tert-butylphenyl)ethylsulfanyl]propanoic acid
CID 57185287
methyl (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 165340710
S-[2-(dimethylamino)propyl] benzenecarbothioate
CID 121014742
(2S)-N-[(2R)-1-(benzylamino)-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]-2-methyl-3-sulfanylpropanamide
CID 87879085
N-[4-(dimethylamino)phenyl]-2-methyl-3-phenylsulfanylpropanamide
CID 86933345
2-benzamido-3-[4-(dimethylamino)phenyl]propanoic acid
CID 54792366
(2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-2-(2-methyl-1-phenylpropyl)sulfanylpropanoic acid
CID 87879064
1-[2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylcarbonyl-4-[[hydroxy(oxido)azaniumyl]oxymethyl]benzene
CID 163136923
benzyl N-[(2R)-1-(methylamino)-3-[[(2R)-3-(methylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 10840040

Frequently Asked Questions

What is the IUPAC name of S-[(2S)-3-[[(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-1-(methylamino)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl] benzenecarbothioate?
The IUPAC name of S-[(2S)-3-[[(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-1-(methylamino)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl] benzenecarbothioate (CID 152760802) is S-[(2S)-3-[[(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-1-(methylamino)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl] benzenecarbothioate.
What is the SMILES notation for S-[(2S)-3-[[(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-1-(methylamino)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl] benzenecarbothioate?
The canonical SMILES for S-[(2S)-3-[[(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-1-(methylamino)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl] benzenecarbothioate is CNC(=O)[C@H](CSCc1ccc(N(C)C)cc1)NC(=O)[C@H](C)CSC(=O)c1ccccc1.
What is the InChIKey of S-[(2S)-3-[[(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-1-(methylamino)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl] benzenecarbothioate?
The InChIKey is YVYIIVXFPPTEIM-UTKZUKDTSA-N. The full InChI is InChI=1S/C24H31N3O3S2/c1-17(14-32-24(30)19-8-6-5-7-9-19)22(28)26-21(23(29)25-2)16-31-15-18-10-12-20(13-11-18)27(3)4/h5-13,17,21H,14-16H2,1-4H3,(H,25,29)(H,26,28)/t17-,21+/m1/s1.
What are the key properties of S-[(2S)-3-[[(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-1-(methylamino)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl] benzenecarbothioate?
S-[(2S)-3-[[(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-1-(methylamino)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl] benzenecarbothioate has a molecular weight of 473.66 g/mol, XLogP of 3.43, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S)-3-[[(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-1-(methylamino)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl] benzenecarbothioate is sourced from PubChem (CID 152760802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).