(2S)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide

C19H33ClN2O5S — CID 58840571

IUPAC(2S)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide
SMILESCCCC1=CC[C@@H](C(=O)N[C@@H](C2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)NCC1
InChIInChI=1S/C19H33ClN2O5S/c1-4-5-11-6-7-12(21-9-8-11)18(26)22-13(10(2)20)17-15(24)14(23)16(25)19(27-17)28-3/h6,10,12-17,19,21,23-25H,4-5,7-9H2,1-3H3,(H,22,26)/t10-,12-,13+,14-,15+,16+,17?,19+/m0/s1
InChIKeyMGVDNRQGUPUSCV-JUJRIFIDSA-N
MW437.00 g/mol
LogP0.75
Rot. Bonds7

About (2S)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide

(2S)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide (PubChem CID 58840571) has the molecular formula C19H33ClN2O5S and a molecular weight of 437.00 g/mol. Its IUPAC name is (2S)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide
PubChem CID58840571
Molecular FormulaC19H33ClN2O5S
Molecular Weight437.00 g/mol
Exact Mass436.18
IUPAC Name(2S)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide
SMILESCCCC1=CC[C@@H](C(=O)N[C@@H](C2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)NCC1
InChIInChI=1S/C19H33ClN2O5S/c1-4-5-11-6-7-12(21-9-8-11)18(26)22-13(10(2)20)17-15(24)14(23)16(25)19(27-17)28-3/h6,10,12-17,19,21,23-25H,4-5,7-9H2,1-3H3,(H,22,26)/t10-,12-,13+,14-,15+,16+,17?,19+/m0/s1
InChIKeyMGVDNRQGUPUSCV-JUJRIFIDSA-N
XLogP0.75
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.00
LogP ≤ 50.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide (CID 58840571) is (2S)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide is CCCC1=CC[C@@H](C(=O)N[C@@H](C2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)NCC1.
What is the InChIKey of (2S)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide?
The InChIKey is MGVDNRQGUPUSCV-JUJRIFIDSA-N. The full InChI is InChI=1S/C19H33ClN2O5S/c1-4-5-11-6-7-12(21-9-8-11)18(26)22-13(10(2)20)17-15(24)14(23)16(25)19(27-17)28-3/h6,10,12-17,19,21,23-25H,4-5,7-9H2,1-3H3,(H,22,26)/t10-,12-,13+,14-,15+,16+,17?,19+/m0/s1.
What are the key properties of (2S)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide?
(2S)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide has a molecular weight of 437.00 g/mol, XLogP of 0.75, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide is sourced from PubChem (CID 58840571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).