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

C19H32Cl2N2O5S — CID 72545642

IUPAC(2S)-5-butyl-N-[(1S)-2,2-dichloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]ethyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide
SMILESCCCCC1=CC[C@@H](C(=O)N[C@H](C(Cl)Cl)[C@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@H]2O)NCC1
InChIInChI=1S/C19H32Cl2N2O5S/c1-3-4-5-10-6-7-11(22-9-8-10)18(27)23-12(17(20)21)16-14(25)13(24)15(26)19(28-16)29-2/h6,11-17,19,22,24-26H,3-5,7-9H2,1-2H3,(H,23,27)/t11-,12-,13-,14+,15-,16+,19-/m0/s1
InChIKeyRHUFQPZWTSCXGR-PTFVMZFFSA-N
MW471.45 g/mol
LogP1.31
Rot. Bonds8

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

(2S)-5-butyl-N-[(1S)-2,2-dichloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]ethyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide (PubChem CID 72545642) has the molecular formula C19H32Cl2N2O5S and a molecular weight of 471.45 g/mol. Its IUPAC name is (2S)-5-butyl-N-[(1S)-2,2-dichloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]ethyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide.

Molecular Properties

Compound Name(2S)-5-butyl-N-[(1S)-2,2-dichloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]ethyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide
PubChem CID72545642
Molecular FormulaC19H32Cl2N2O5S
Molecular Weight471.45 g/mol
Exact Mass470.14
IUPAC Name(2S)-5-butyl-N-[(1S)-2,2-dichloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]ethyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide
SMILESCCCCC1=CC[C@@H](C(=O)N[C@H](C(Cl)Cl)[C@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@H]2O)NCC1
InChIInChI=1S/C19H32Cl2N2O5S/c1-3-4-5-10-6-7-11(22-9-8-10)18(27)23-12(17(20)21)16-14(25)13(24)15(26)19(28-16)29-2/h6,11-17,19,22,24-26H,3-5,7-9H2,1-2H3,(H,23,27)/t11-,12-,13-,14+,15-,16+,19-/m0/s1
InChIKeyRHUFQPZWTSCXGR-PTFVMZFFSA-N
XLogP1.31
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.45
LogP ≤ 51.31
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)-5-butyl-N-[(1S)-2,2-dichloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]ethyl]-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)-5-butyl-N-[(1S)-2,2-dichloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]ethyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide?
The IUPAC name of (2S)-5-butyl-N-[(1S)-2,2-dichloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]ethyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide (CID 72545642) is (2S)-5-butyl-N-[(1S)-2,2-dichloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]ethyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide.
What is the SMILES notation for (2S)-5-butyl-N-[(1S)-2,2-dichloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]ethyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide?
The canonical SMILES for (2S)-5-butyl-N-[(1S)-2,2-dichloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]ethyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide is CCCCC1=CC[C@@H](C(=O)N[C@H](C(Cl)Cl)[C@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@H]2O)NCC1.
What is the InChIKey of (2S)-5-butyl-N-[(1S)-2,2-dichloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]ethyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide?
The InChIKey is RHUFQPZWTSCXGR-PTFVMZFFSA-N. The full InChI is InChI=1S/C19H32Cl2N2O5S/c1-3-4-5-10-6-7-11(22-9-8-10)18(27)23-12(17(20)21)16-14(25)13(24)15(26)19(28-16)29-2/h6,11-17,19,22,24-26H,3-5,7-9H2,1-2H3,(H,23,27)/t11-,12-,13-,14+,15-,16+,19-/m0/s1.
What are the key properties of (2S)-5-butyl-N-[(1S)-2,2-dichloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]ethyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide?
(2S)-5-butyl-N-[(1S)-2,2-dichloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]ethyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide has a molecular weight of 471.45 g/mol, XLogP of 1.31, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-butyl-N-[(1S)-2,2-dichloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]ethyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide is sourced from PubChem (CID 72545642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).