(2S)-N-[(1S,2S)-2-chloro-1-[3,5-dihydroxy-4-(hydroxymethyl)-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-[(2-cyclobutyl-2,2-difluoroethyl)amino]prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide

C26H42ClF2N3O5S — CID 137488180

About (2S)-N-[(1S,2S)-2-chloro-1-[3,5-dihydroxy-4-(hydroxymethyl)-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-[(2-cyclobutyl-2,2-difluoroethyl)amino]prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide

(2S)-N-[(1S,2S)-2-chloro-1-[3,5-dihydroxy-4-(hydroxymethyl)-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-[(2-cyclobutyl-2,2-difluoroethyl)amino]prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide (PubChem CID 137488180) has the molecular formula C26H42ClF2N3O5S and a molecular weight of 582.15 g/mol. Its IUPAC name is (2S)-N-[(1S,2S)-2-chloro-1-[3,5-dihydroxy-4-(hydroxymethyl)-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-[(2-cyclobutyl-2,2-difluoroethyl)amino]prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S,2S)-2-chloro-1-[3,5-dihydroxy-4-(hydroxymethyl)-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-[(2-cyclobutyl-2,2-difluoroethyl)amino]prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide
• PubChem CID: 137488180
• Molecular Formula: C26H42ClF2N3O5S
• Molecular Weight: 582.15 g/mol
• Exact Mass: 581.25
• IUPAC Name: (2S)-N-[(1S,2S)-2-chloro-1-[3,5-dihydroxy-4-(hydroxymethyl)-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-[(2-cyclobutyl-2,2-difluoroethyl)amino]prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide
• SMILES: CSC1OC([C@H](NC(=O)[C@@H]2CC=C(/C=C/CNCC(F)(F)C3CCC3)CCN2)[C@H](C)Cl)C(O)C(CO)C1O
• InChI: InChI=1S/C26H42ClF2N3O5S/c1-15(27)20(23-21(34)18(13-33)22(35)25(37-23)38-2)32-24(36)19-9-8-16(10-12-31-19)5-4-11-30-14-26(28,29)17-6-3-7-17/h4-5,8,15,17-23,25,30-31,33-35H,3,6-7,9-14H2,1-2H3,(H,32,36)/b5-4+/t15-,18?,19-,20+,21?,22?,23?,25?/m0/s1
• InChIKey: OZPRMZKRTNAZJB-JKLSZVNISA-N
• XLogP: 1.78
• TPSA: 123.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.15
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S,2S)-2-chloro-1-[3,5-dihydroxy-4-(hydroxymethyl)-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-[(2-cyclobutyl-2,2-difluoroethyl)amino]prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide?

The IUPAC name of (2S)-N-[(1S,2S)-2-chloro-1-[3,5-dihydroxy-4-(hydroxymethyl)-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-[(2-cyclobutyl-2,2-difluoroethyl)amino]prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide (CID 137488180) is (2S)-N-[(1S,2S)-2-chloro-1-[3,5-dihydroxy-4-(hydroxymethyl)-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-[(2-cyclobutyl-2,2-difluoroethyl)amino]prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1S,2S)-2-chloro-1-[3,5-dihydroxy-4-(hydroxymethyl)-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-[(2-cyclobutyl-2,2-difluoroethyl)amino]prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide?

The canonical SMILES for (2S)-N-[(1S,2S)-2-chloro-1-[3,5-dihydroxy-4-(hydroxymethyl)-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-[(2-cyclobutyl-2,2-difluoroethyl)amino]prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide is CSC1OC([C@H](NC(=O)[C@@H]2CC=C(/C=C/CNCC(F)(F)C3CCC3)CCN2)[C@H](C)Cl)C(O)C(CO)C1O.

What is the InChIKey of (2S)-N-[(1S,2S)-2-chloro-1-[3,5-dihydroxy-4-(hydroxymethyl)-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-[(2-cyclobutyl-2,2-difluoroethyl)amino]prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide?

The InChIKey is OZPRMZKRTNAZJB-JKLSZVNISA-N. The full InChI is InChI=1S/C26H42ClF2N3O5S/c1-15(27)20(23-21(34)18(13-33)22(35)25(37-23)38-2)32-24(36)19-9-8-16(10-12-31-19)5-4-11-30-14-26(28,29)17-6-3-7-17/h4-5,8,15,17-23,25,30-31,33-35H,3,6-7,9-14H2,1-2H3,(H,32,36)/b5-4+/t15-,18?,19-,20+,21?,22?,23?,25?/m0/s1.

What are the key properties of (2S)-N-[(1S,2S)-2-chloro-1-[3,5-dihydroxy-4-(hydroxymethyl)-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-[(2-cyclobutyl-2,2-difluoroethyl)amino]prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide?

(2S)-N-[(1S,2S)-2-chloro-1-[3,5-dihydroxy-4-(hydroxymethyl)-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-[(2-cyclobutyl-2,2-difluoroethyl)amino]prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide has a molecular weight of 582.15 g/mol, XLogP of 1.78, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S,2S)-2-chloro-1-[3,5-dihydroxy-4-(hydroxymethyl)-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-[(2-cyclobutyl-2,2-difluoroethyl)amino]prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide is sourced from PubChem (CID 137488180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).