(2S)-N-[(1R)-1-[(2R,3R,4S,5R,6R)-6-tert-butylsulfanyl-3,4,5-trihydroxyoxan-2-yl]-2-methylpropyl]-5-propylazepane-2-carboxamide

C23H44N2O5S — CID 58840515

IUPAC(2S)-N-[(1R)-1-[(2R,3R,4S,5R,6R)-6-tert-butylsulfanyl-3,4,5-trihydroxyoxan-2-yl]-2-methylpropyl]-5-propylazepane-2-carboxamide
SMILESCCCC1CCN[C@H](C(=O)N[C@H](C(C)C)[C@H]2O[C@H](SC(C)(C)C)[C@H](O)[C@@H](O)[C@H]2O)CC1
InChIInChI=1S/C23H44N2O5S/c1-7-8-14-9-10-15(24-12-11-14)21(29)25-16(13(2)3)20-18(27)17(26)19(28)22(30-20)31-23(4,5)6/h13-20,22,24,26-28H,7-12H2,1-6H3,(H,25,29)/t14?,15-,16+,17-,18+,19+,20+,22+/m0/s1
InChIKeyIILFYPZVGYQYFN-ZBJNKSLVSA-N
MW460.68 g/mol
LogP2.02
Rot. Bonds7

About (2S)-N-[(1R)-1-[(2R,3R,4S,5R,6R)-6-tert-butylsulfanyl-3,4,5-trihydroxyoxan-2-yl]-2-methylpropyl]-5-propylazepane-2-carboxamide

(2S)-N-[(1R)-1-[(2R,3R,4S,5R,6R)-6-tert-butylsulfanyl-3,4,5-trihydroxyoxan-2-yl]-2-methylpropyl]-5-propylazepane-2-carboxamide (PubChem CID 58840515) has the molecular formula C23H44N2O5S and a molecular weight of 460.68 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-[(2R,3R,4S,5R,6R)-6-tert-butylsulfanyl-3,4,5-trihydroxyoxan-2-yl]-2-methylpropyl]-5-propylazepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-[(2R,3R,4S,5R,6R)-6-tert-butylsulfanyl-3,4,5-trihydroxyoxan-2-yl]-2-methylpropyl]-5-propylazepane-2-carboxamide
PubChem CID58840515
Molecular FormulaC23H44N2O5S
Molecular Weight460.68 g/mol
Exact Mass460.30
IUPAC Name(2S)-N-[(1R)-1-[(2R,3R,4S,5R,6R)-6-tert-butylsulfanyl-3,4,5-trihydroxyoxan-2-yl]-2-methylpropyl]-5-propylazepane-2-carboxamide
SMILESCCCC1CCN[C@H](C(=O)N[C@H](C(C)C)[C@H]2O[C@H](SC(C)(C)C)[C@H](O)[C@@H](O)[C@H]2O)CC1
InChIInChI=1S/C23H44N2O5S/c1-7-8-14-9-10-15(24-12-11-14)21(29)25-16(13(2)3)20-18(27)17(26)19(28)22(30-20)31-23(4,5)6/h13-20,22,24,26-28H,7-12H2,1-6H3,(H,25,29)/t14?,15-,16+,17-,18+,19+,20+,22+/m0/s1
InChIKeyIILFYPZVGYQYFN-ZBJNKSLVSA-N
XLogP2.02
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.68
LogP ≤ 52.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(1R)-1-[(2R,3R,4S,5R,6R)-6-tert-butylsulfanyl-3,4,5-trihydroxyoxan-2-yl]-2-methylpropyl]-5-propylazepane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-[(2R,3R,4S,5R,6R)-6-tert-butylsulfanyl-3,4,5-trihydroxyoxan-2-yl]-2-methylpropyl]-5-propylazepane-2-carboxamide?
The IUPAC name of (2S)-N-[(1R)-1-[(2R,3R,4S,5R,6R)-6-tert-butylsulfanyl-3,4,5-trihydroxyoxan-2-yl]-2-methylpropyl]-5-propylazepane-2-carboxamide (CID 58840515) is (2S)-N-[(1R)-1-[(2R,3R,4S,5R,6R)-6-tert-butylsulfanyl-3,4,5-trihydroxyoxan-2-yl]-2-methylpropyl]-5-propylazepane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1R)-1-[(2R,3R,4S,5R,6R)-6-tert-butylsulfanyl-3,4,5-trihydroxyoxan-2-yl]-2-methylpropyl]-5-propylazepane-2-carboxamide?
The canonical SMILES for (2S)-N-[(1R)-1-[(2R,3R,4S,5R,6R)-6-tert-butylsulfanyl-3,4,5-trihydroxyoxan-2-yl]-2-methylpropyl]-5-propylazepane-2-carboxamide is CCCC1CCN[C@H](C(=O)N[C@H](C(C)C)[C@H]2O[C@H](SC(C)(C)C)[C@H](O)[C@@H](O)[C@H]2O)CC1.
What is the InChIKey of (2S)-N-[(1R)-1-[(2R,3R,4S,5R,6R)-6-tert-butylsulfanyl-3,4,5-trihydroxyoxan-2-yl]-2-methylpropyl]-5-propylazepane-2-carboxamide?
The InChIKey is IILFYPZVGYQYFN-ZBJNKSLVSA-N. The full InChI is InChI=1S/C23H44N2O5S/c1-7-8-14-9-10-15(24-12-11-14)21(29)25-16(13(2)3)20-18(27)17(26)19(28)22(30-20)31-23(4,5)6/h13-20,22,24,26-28H,7-12H2,1-6H3,(H,25,29)/t14?,15-,16+,17-,18+,19+,20+,22+/m0/s1.
What are the key properties of (2S)-N-[(1R)-1-[(2R,3R,4S,5R,6R)-6-tert-butylsulfanyl-3,4,5-trihydroxyoxan-2-yl]-2-methylpropyl]-5-propylazepane-2-carboxamide?
(2S)-N-[(1R)-1-[(2R,3R,4S,5R,6R)-6-tert-butylsulfanyl-3,4,5-trihydroxyoxan-2-yl]-2-methylpropyl]-5-propylazepane-2-carboxamide has a molecular weight of 460.68 g/mol, XLogP of 2.02, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-[(2R,3R,4S,5R,6R)-6-tert-butylsulfanyl-3,4,5-trihydroxyoxan-2-yl]-2-methylpropyl]-5-propylazepane-2-carboxamide is sourced from PubChem (CID 58840515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).