(2S)-5-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azepane-2-carboxamide

C20H37ClN2O5S — CID 58932148

IUPAC(2S)-5-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azepane-2-carboxamide
SMILESCCCCC1CCN[C@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)CC1
InChIInChI=1S/C20H37ClN2O5S/c1-4-5-6-12-7-8-13(22-10-9-12)19(27)23-14(11(2)21)18-16(25)15(24)17(26)20(28-18)29-3/h11-18,20,22,24-26H,4-10H2,1-3H3,(H,23,27)/t11-,12?,13-,14+,15-,16+,17+,18+,20+/m0/s1
InChIKeyOILNKSOGCLVNBR-SBRAHHPMSA-N
MW453.05 g/mol
LogP1.22
Rot. Bonds8

About (2S)-5-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azepane-2-carboxamide

(2S)-5-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azepane-2-carboxamide (PubChem CID 58932148) has the molecular formula C20H37ClN2O5S and a molecular weight of 453.05 g/mol. Its IUPAC name is (2S)-5-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-5-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azepane-2-carboxamide
PubChem CID58932148
Molecular FormulaC20H37ClN2O5S
Molecular Weight453.05 g/mol
Exact Mass452.21
IUPAC Name(2S)-5-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azepane-2-carboxamide
SMILESCCCCC1CCN[C@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)CC1
InChIInChI=1S/C20H37ClN2O5S/c1-4-5-6-12-7-8-13(22-10-9-12)19(27)23-14(11(2)21)18-16(25)15(24)17(26)20(28-18)29-3/h11-18,20,22,24-26H,4-10H2,1-3H3,(H,23,27)/t11-,12?,13-,14+,15-,16+,17+,18+,20+/m0/s1
InChIKeyOILNKSOGCLVNBR-SBRAHHPMSA-N
XLogP1.22
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.05
LogP ≤ 51.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-5-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azepane-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,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azepane-2-carboxamide?
The IUPAC name of (2S)-5-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azepane-2-carboxamide (CID 58932148) is (2S)-5-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azepane-2-carboxamide.
What is the SMILES notation for (2S)-5-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azepane-2-carboxamide?
The canonical SMILES for (2S)-5-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azepane-2-carboxamide is CCCCC1CCN[C@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)CC1.
What is the InChIKey of (2S)-5-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azepane-2-carboxamide?
The InChIKey is OILNKSOGCLVNBR-SBRAHHPMSA-N. The full InChI is InChI=1S/C20H37ClN2O5S/c1-4-5-6-12-7-8-13(22-10-9-12)19(27)23-14(11(2)21)18-16(25)15(24)17(26)20(28-18)29-3/h11-18,20,22,24-26H,4-10H2,1-3H3,(H,23,27)/t11-,12?,13-,14+,15-,16+,17+,18+,20+/m0/s1.
What are the key properties of (2S)-5-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azepane-2-carboxamide?
(2S)-5-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azepane-2-carboxamide has a molecular weight of 453.05 g/mol, XLogP of 1.22, 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,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azepane-2-carboxamide is sourced from PubChem (CID 58932148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).