1-S-[3-oxo-3-(pentylamino)propyl] 4-S-phenyl 2-(6-azidohexanoylamino)butanebis(thioate)

C24H35N5O4S2 — CID 177279417

IUPAC1-S-[3-oxo-3-(pentylamino)propyl] 4-S-phenyl 2-(6-azidohexanoylamino)butanebis(thioate)
SMILESCCCCCNC(=O)CCSC(=O)C(CC(=O)Sc1ccccc1)NC(=O)CCCCCN=[N+]=[N-]
InChIInChI=1S/C24H35N5O4S2/c1-2-3-9-15-26-21(30)14-17-34-24(33)20(18-23(32)35-19-11-6-4-7-12-19)28-22(31)13-8-5-10-16-27-29-25/h4,6-7,11-12,20H,2-3,5,8-10,13-18H2,1H3,(H,26,30)(H,28,31)
InChIKeyYUIXXCDFAQXXFQ-UHFFFAOYSA-N
MW521.71 g/mol
LogP5.01
Rot. Bonds18

About 1-S-[3-oxo-3-(pentylamino)propyl] 4-S-phenyl 2-(6-azidohexanoylamino)butanebis(thioate)

1-S-[3-oxo-3-(pentylamino)propyl] 4-S-phenyl 2-(6-azidohexanoylamino)butanebis(thioate) (PubChem CID 177279417) has the molecular formula C24H35N5O4S2 and a molecular weight of 521.71 g/mol. Its IUPAC name is 1-S-[3-oxo-3-(pentylamino)propyl] 4-S-phenyl 2-(6-azidohexanoylamino)butanebis(thioate).

Molecular Properties

Compound Name1-S-[3-oxo-3-(pentylamino)propyl] 4-S-phenyl 2-(6-azidohexanoylamino)butanebis(thioate)
PubChem CID177279417
Molecular FormulaC24H35N5O4S2
Molecular Weight521.71 g/mol
Exact Mass521.21
IUPAC Name1-S-[3-oxo-3-(pentylamino)propyl] 4-S-phenyl 2-(6-azidohexanoylamino)butanebis(thioate)
SMILESCCCCCNC(=O)CCSC(=O)C(CC(=O)Sc1ccccc1)NC(=O)CCCCCN=[N+]=[N-]
InChIInChI=1S/C24H35N5O4S2/c1-2-3-9-15-26-21(30)14-17-34-24(33)20(18-23(32)35-19-11-6-4-7-12-19)28-22(31)13-8-5-10-16-27-29-25/h4,6-7,11-12,20H,2-3,5,8-10,13-18H2,1H3,(H,26,30)(H,28,31)
InChIKeyYUIXXCDFAQXXFQ-UHFFFAOYSA-N
XLogP5.01
TPSA141.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.71
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-(4-azidobutyl)heptanamide
CID 106386394
N-(4-azidobutyl)hexanamide
CID 106386708
S-phenyl 3-(3-azidopropanoylamino)propanethioate
CID 71480875
S-(3-oxo-3-phenylsulfanylpropyl) 4-(butylamino)-4-oxobutanethioate
CID 177091785
(9Z,12Z)-N-(6-azidohexyl)octadeca-9,12-dienamide
CID 53251543
N-[(2S)-3-azido-1-(hexylamino)-1-oxopropan-2-yl]heptanamide
CID 167356814
N-(4-azidobutyl)-4-phenylbutanamide
CID 114182194
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
12-azido-N-benzyldodecanamide
CID 19611794
(2S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 171735638
(2S)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 118070907
(2S)-2-(5-azidopentanoylamino)-6-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]hexanoic acid
CID 118615065

Frequently Asked Questions

What is the IUPAC name of 1-S-[3-oxo-3-(pentylamino)propyl] 4-S-phenyl 2-(6-azidohexanoylamino)butanebis(thioate)?
The IUPAC name of 1-S-[3-oxo-3-(pentylamino)propyl] 4-S-phenyl 2-(6-azidohexanoylamino)butanebis(thioate) (CID 177279417) is 1-S-[3-oxo-3-(pentylamino)propyl] 4-S-phenyl 2-(6-azidohexanoylamino)butanebis(thioate).
What is the SMILES notation for 1-S-[3-oxo-3-(pentylamino)propyl] 4-S-phenyl 2-(6-azidohexanoylamino)butanebis(thioate)?
The canonical SMILES for 1-S-[3-oxo-3-(pentylamino)propyl] 4-S-phenyl 2-(6-azidohexanoylamino)butanebis(thioate) is CCCCCNC(=O)CCSC(=O)C(CC(=O)Sc1ccccc1)NC(=O)CCCCCN=[N+]=[N-].
What is the InChIKey of 1-S-[3-oxo-3-(pentylamino)propyl] 4-S-phenyl 2-(6-azidohexanoylamino)butanebis(thioate)?
The InChIKey is YUIXXCDFAQXXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O4S2/c1-2-3-9-15-26-21(30)14-17-34-24(33)20(18-23(32)35-19-11-6-4-7-12-19)28-22(31)13-8-5-10-16-27-29-25/h4,6-7,11-12,20H,2-3,5,8-10,13-18H2,1H3,(H,26,30)(H,28,31).
What are the key properties of 1-S-[3-oxo-3-(pentylamino)propyl] 4-S-phenyl 2-(6-azidohexanoylamino)butanebis(thioate)?
1-S-[3-oxo-3-(pentylamino)propyl] 4-S-phenyl 2-(6-azidohexanoylamino)butanebis(thioate) has a molecular weight of 521.71 g/mol, XLogP of 5.01, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-S-[3-oxo-3-(pentylamino)propyl] 4-S-phenyl 2-(6-azidohexanoylamino)butanebis(thioate) is sourced from PubChem (CID 177279417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).