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

C26H39ClF2N2O5S — CID 142528766

IUPAC(2S,5S)-N-[(2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[4-(3,5-difluorophenyl)butyl]azepane-2-carboxamide
SMILESCSC1OC(C(NC(=O)[C@@H]2CC[C@H](CCCCc3cc(F)cc(F)c3)CCN2)[C@H](C)Cl)C(O)C(O)[C@H]1O
InChIInChI=1S/C26H39ClF2N2O5S/c1-14(27)20(24-22(33)21(32)23(34)26(36-24)37-2)31-25(35)19-8-7-15(9-10-30-19)5-3-4-6-16-11-17(28)13-18(29)12-16/h11-15,19-24,26,30,32-34H,3-10H2,1-2H3,(H,31,35)/t14-,15-,19-,20?,21?,22?,23+,24?,26?/m0/s1
InChIKeyOZYRIYLCSBUQHT-GAPHKZOUSA-N
MW565.12 g/mol
LogP2.72
Rot. Bonds10

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

(2S,5S)-N-[(2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[4-(3,5-difluorophenyl)butyl]azepane-2-carboxamide (PubChem CID 142528766) has the molecular formula C26H39ClF2N2O5S and a molecular weight of 565.12 g/mol. Its IUPAC name is (2S,5S)-N-[(2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[4-(3,5-difluorophenyl)butyl]azepane-2-carboxamide.

Molecular Properties

Compound Name(2S,5S)-N-[(2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[4-(3,5-difluorophenyl)butyl]azepane-2-carboxamide
PubChem CID142528766
Molecular FormulaC26H39ClF2N2O5S
Molecular Weight565.12 g/mol
Exact Mass564.22
IUPAC Name(2S,5S)-N-[(2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[4-(3,5-difluorophenyl)butyl]azepane-2-carboxamide
SMILESCSC1OC(C(NC(=O)[C@@H]2CC[C@H](CCCCc3cc(F)cc(F)c3)CCN2)[C@H](C)Cl)C(O)C(O)[C@H]1O
InChIInChI=1S/C26H39ClF2N2O5S/c1-14(27)20(24-22(33)21(32)23(34)26(36-24)37-2)31-25(35)19-8-7-15(9-10-30-19)5-3-4-6-16-11-17(28)13-18(29)12-16/h11-15,19-24,26,30,32-34H,3-10H2,1-2H3,(H,31,35)/t14-,15-,19-,20?,21?,22?,23+,24?,26?/m0/s1
InChIKeyOZYRIYLCSBUQHT-GAPHKZOUSA-N
XLogP2.72
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.12
LogP ≤ 52.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-[(2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[4-(3,5-difluorophenyl)butyl]azepane-2-carboxamide?
The IUPAC name of (2S,5S)-N-[(2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[4-(3,5-difluorophenyl)butyl]azepane-2-carboxamide (CID 142528766) is (2S,5S)-N-[(2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[4-(3,5-difluorophenyl)butyl]azepane-2-carboxamide.
What is the SMILES notation for (2S,5S)-N-[(2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[4-(3,5-difluorophenyl)butyl]azepane-2-carboxamide?
The canonical SMILES for (2S,5S)-N-[(2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[4-(3,5-difluorophenyl)butyl]azepane-2-carboxamide is CSC1OC(C(NC(=O)[C@@H]2CC[C@H](CCCCc3cc(F)cc(F)c3)CCN2)[C@H](C)Cl)C(O)C(O)[C@H]1O.
What is the InChIKey of (2S,5S)-N-[(2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[4-(3,5-difluorophenyl)butyl]azepane-2-carboxamide?
The InChIKey is OZYRIYLCSBUQHT-GAPHKZOUSA-N. The full InChI is InChI=1S/C26H39ClF2N2O5S/c1-14(27)20(24-22(33)21(32)23(34)26(36-24)37-2)31-25(35)19-8-7-15(9-10-30-19)5-3-4-6-16-11-17(28)13-18(29)12-16/h11-15,19-24,26,30,32-34H,3-10H2,1-2H3,(H,31,35)/t14-,15-,19-,20?,21?,22?,23+,24?,26?/m0/s1.
What are the key properties of (2S,5S)-N-[(2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[4-(3,5-difluorophenyl)butyl]azepane-2-carboxamide?
(2S,5S)-N-[(2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[4-(3,5-difluorophenyl)butyl]azepane-2-carboxamide has a molecular weight of 565.12 g/mol, XLogP of 2.72, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-N-[(2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[4-(3,5-difluorophenyl)butyl]azepane-2-carboxamide is sourced from PubChem (CID 142528766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).