10-amino-1-[[3-oxo-3-(2-oxoazepan-1-yl)propyl]-(2-sulfanylethyl)amino]decane-3,5-dione

C21H37N3O4S — CID 130316643

IUPAC10-amino-1-[[3-oxo-3-(2-oxoazepan-1-yl)propyl]-(2-sulfanylethyl)amino]decane-3,5-dione
SMILESNCCCCCC(=O)CC(=O)CCN(CCS)CCC(=O)N1CCCCCC1=O
InChIInChI=1S/C21H37N3O4S/c22-11-5-1-3-7-18(25)17-19(26)9-13-23(15-16-29)14-10-21(28)24-12-6-2-4-8-20(24)27/h29H,1-17,22H2
InChIKeyQMBLUVANOIKBPW-UHFFFAOYSA-N
MW427.61 g/mol
LogP1.98
Rot. Bonds15

About 10-amino-1-[[3-oxo-3-(2-oxoazepan-1-yl)propyl]-(2-sulfanylethyl)amino]decane-3,5-dione

10-amino-1-[[3-oxo-3-(2-oxoazepan-1-yl)propyl]-(2-sulfanylethyl)amino]decane-3,5-dione (PubChem CID 130316643) has the molecular formula C21H37N3O4S and a molecular weight of 427.61 g/mol. Its IUPAC name is 10-amino-1-[[3-oxo-3-(2-oxoazepan-1-yl)propyl]-(2-sulfanylethyl)amino]decane-3,5-dione.

Molecular Properties

Compound Name10-amino-1-[[3-oxo-3-(2-oxoazepan-1-yl)propyl]-(2-sulfanylethyl)amino]decane-3,5-dione
PubChem CID130316643
Molecular FormulaC21H37N3O4S
Molecular Weight427.61 g/mol
Exact Mass427.25
IUPAC Name10-amino-1-[[3-oxo-3-(2-oxoazepan-1-yl)propyl]-(2-sulfanylethyl)amino]decane-3,5-dione
SMILESNCCCCCC(=O)CC(=O)CCN(CCS)CCC(=O)N1CCCCCC1=O
InChIInChI=1S/C21H37N3O4S/c22-11-5-1-3-7-18(25)17-19(26)9-13-23(15-16-29)14-10-21(28)24-12-6-2-4-8-20(24)27/h29H,1-17,22H2
InChIKeyQMBLUVANOIKBPW-UHFFFAOYSA-N
XLogP1.98
TPSA100.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-amino-1-[[3-oxo-3-(2-oxoazepan-1-yl)propyl]-(2-sulfanylethyl)amino]decane-3,5-dione?
The IUPAC name of 10-amino-1-[[3-oxo-3-(2-oxoazepan-1-yl)propyl]-(2-sulfanylethyl)amino]decane-3,5-dione (CID 130316643) is 10-amino-1-[[3-oxo-3-(2-oxoazepan-1-yl)propyl]-(2-sulfanylethyl)amino]decane-3,5-dione.
What is the SMILES notation for 10-amino-1-[[3-oxo-3-(2-oxoazepan-1-yl)propyl]-(2-sulfanylethyl)amino]decane-3,5-dione?
The canonical SMILES for 10-amino-1-[[3-oxo-3-(2-oxoazepan-1-yl)propyl]-(2-sulfanylethyl)amino]decane-3,5-dione is NCCCCCC(=O)CC(=O)CCN(CCS)CCC(=O)N1CCCCCC1=O.
What is the InChIKey of 10-amino-1-[[3-oxo-3-(2-oxoazepan-1-yl)propyl]-(2-sulfanylethyl)amino]decane-3,5-dione?
The InChIKey is QMBLUVANOIKBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O4S/c22-11-5-1-3-7-18(25)17-19(26)9-13-23(15-16-29)14-10-21(28)24-12-6-2-4-8-20(24)27/h29H,1-17,22H2.
What are the key properties of 10-amino-1-[[3-oxo-3-(2-oxoazepan-1-yl)propyl]-(2-sulfanylethyl)amino]decane-3,5-dione?
10-amino-1-[[3-oxo-3-(2-oxoazepan-1-yl)propyl]-(2-sulfanylethyl)amino]decane-3,5-dione has a molecular weight of 427.61 g/mol, XLogP of 1.98, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-amino-1-[[3-oxo-3-(2-oxoazepan-1-yl)propyl]-(2-sulfanylethyl)amino]decane-3,5-dione is sourced from PubChem (CID 130316643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).