tert-butyl 4-[3-[[6-[amino(methyl)amino]sulfanyloxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;sulfane

C20H37N5O3S2 — CID 153336146

IUPACtert-butyl 4-[3-[[6-[amino(methyl)amino]sulfanyloxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;sulfane
SMILESCN(N)SOc1cccc(NCCCC2CN(C(=O)OC(C)(C)C)C(C)(C)C2)n1.S
InChIInChI=1S/C20H35N5O3S.H2S/c1-19(2,3)27-18(26)25-14-15(13-20(25,4)5)9-8-12-22-16-10-7-11-17(23-16)28-29-24(6)21;/h7,10-11,15H,8-9,12-14,21H2,1-6H3,(H,22,23);1H2
InChIKeyRBGBVVDDVPEKCD-UHFFFAOYSA-N
MW459.68 g/mol
LogP4.17
Rot. Bonds8

About tert-butyl 4-[3-[[6-[amino(methyl)amino]sulfanyloxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;sulfane

tert-butyl 4-[3-[[6-[amino(methyl)amino]sulfanyloxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;sulfane (PubChem CID 153336146) has the molecular formula C20H37N5O3S2 and a molecular weight of 459.68 g/mol. Its IUPAC name is tert-butyl 4-[3-[[6-[amino(methyl)amino]sulfanyloxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;sulfane.

Molecular Properties

Compound Nametert-butyl 4-[3-[[6-[amino(methyl)amino]sulfanyloxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;sulfane
PubChem CID153336146
Molecular FormulaC20H37N5O3S2
Molecular Weight459.68 g/mol
Exact Mass459.23
IUPAC Nametert-butyl 4-[3-[[6-[amino(methyl)amino]sulfanyloxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;sulfane
SMILESCN(N)SOc1cccc(NCCCC2CN(C(=O)OC(C)(C)C)C(C)(C)C2)n1.S
InChIInChI=1S/C20H35N5O3S.H2S/c1-19(2,3)27-18(26)25-14-15(13-20(25,4)5)9-8-12-22-16-10-7-11-17(23-16)28-29-24(6)21;/h7,10-11,15H,8-9,12-14,21H2,1-6H3,(H,22,23);1H2
InChIKeyRBGBVVDDVPEKCD-UHFFFAOYSA-N
XLogP4.17
TPSA92.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.68
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[3-[[6-[amino(methyl)amino]sulfanyloxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;sulfane with MolForge

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Related Compounds

tert-butyl (4S)-2,2-dimethyl-4-[2-[(6-sulfamoyl-2-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 139416333
tert-butyl 4-[3-[(6-aminosulfanyl-5-phenylmethoxy-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;ethane
CID 153335967
tert-butyl 4-[3-[(4-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428354
tert-butyl 4-(4-aminobutyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[4-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylate;6-fluoropyridine-2-sulfonamide
CID 158303204
tert-butyl (4R)-2,2-dimethyl-4-[3-(phenylmethoxycarbonylamino)propyl]pyrrolidine-1-carboxylate
CID 156623703
tert-butyl 4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2-benzyl-2-methylpyrrolidine-1-carboxylate
CID 156639038
(4R)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylic acid
CID 139389304
tert-butyl 4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;6-fluoro-4-phenylmethoxypyridine-2-sulfonamide
CID 167567256
tert-butyl 2,2-dimethyl-4-[4-(methylamino)butyl]pyrrolidine-1-carboxylate
CID 139389032
tert-butyl (4S)-4-(5-aminopentyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139416268
tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428301
tert-butyl 4-[4-(3-aminosulfanylpyrazol-1-yl)butyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428627

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[6-[amino(methyl)amino]sulfanyloxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;sulfane?
The IUPAC name of tert-butyl 4-[3-[[6-[amino(methyl)amino]sulfanyloxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;sulfane (CID 153336146) is tert-butyl 4-[3-[[6-[amino(methyl)amino]sulfanyloxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;sulfane.
What is the SMILES notation for tert-butyl 4-[3-[[6-[amino(methyl)amino]sulfanyloxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;sulfane?
The canonical SMILES for tert-butyl 4-[3-[[6-[amino(methyl)amino]sulfanyloxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;sulfane is CN(N)SOc1cccc(NCCCC2CN(C(=O)OC(C)(C)C)C(C)(C)C2)n1.S.
What is the InChIKey of tert-butyl 4-[3-[[6-[amino(methyl)amino]sulfanyloxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;sulfane?
The InChIKey is RBGBVVDDVPEKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O3S.H2S/c1-19(2,3)27-18(26)25-14-15(13-20(25,4)5)9-8-12-22-16-10-7-11-17(23-16)28-29-24(6)21;/h7,10-11,15H,8-9,12-14,21H2,1-6H3,(H,22,23);1H2.
What are the key properties of tert-butyl 4-[3-[[6-[amino(methyl)amino]sulfanyloxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;sulfane?
tert-butyl 4-[3-[[6-[amino(methyl)amino]sulfanyloxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;sulfane has a molecular weight of 459.68 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[6-[amino(methyl)amino]sulfanyloxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;sulfane is sourced from PubChem (CID 153336146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).