(2S,5S)-N-[(R)-cyclopentyl-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]methyl]-5-[3-(2,2,2-trifluoroethylamino)propyl]azepane-2-carboxamide

C24H42F3N3O5S — CID 142528680

About (2S,5S)-N-[(R)-cyclopentyl-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]methyl]-5-[3-(2,2,2-trifluoroethylamino)propyl]azepane-2-carboxamide

(2S,5S)-N-[(R)-cyclopentyl-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]methyl]-5-[3-(2,2,2-trifluoroethylamino)propyl]azepane-2-carboxamide (PubChem CID 142528680) has the molecular formula C24H42F3N3O5S and a molecular weight of 541.68 g/mol. Its IUPAC name is (2S,5S)-N-[(R)-cyclopentyl-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]methyl]-5-[3-(2,2,2-trifluoroethylamino)propyl]azepane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,5S)-N-[(R)-cyclopentyl-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]methyl]-5-[3-(2,2,2-trifluoroethylamino)propyl]azepane-2-carboxamide
• PubChem CID: 142528680
• Molecular Formula: C24H42F3N3O5S
• Molecular Weight: 541.68 g/mol
• Exact Mass: 541.28
• IUPAC Name: (2S,5S)-N-[(R)-cyclopentyl-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]methyl]-5-[3-(2,2,2-trifluoroethylamino)propyl]azepane-2-carboxamide
• SMILES: CSC1O[C@H]([C@H](NC(=O)[C@@H]2CC[C@H](CCCNCC(F)(F)F)CCN2)C2CCCC2)C(O)C(O)[C@H]1O
• InChI: InChI=1S/C24H42F3N3O5S/c1-36-23-20(33)18(31)19(32)21(35-23)17(15-6-2-3-7-15)30-22(34)16-9-8-14(10-12-29-16)5-4-11-28-13-24(25,26)27/h14-21,23,28-29,31-33H,2-13H2,1H3,(H,30,34)/t14-,16-,17+,18?,19?,20+,21+,23?/m0/s1
• InChIKey: WWJIIAVOSKZVSX-GCBBCEHNSA-N
• XLogP: 1.52
• TPSA: 123.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.68
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-[(R)-cyclopentyl-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]methyl]-5-[3-(2,2,2-trifluoroethylamino)propyl]azepane-2-carboxamide?

The IUPAC name of (2S,5S)-N-[(R)-cyclopentyl-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]methyl]-5-[3-(2,2,2-trifluoroethylamino)propyl]azepane-2-carboxamide (CID 142528680) is (2S,5S)-N-[(R)-cyclopentyl-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]methyl]-5-[3-(2,2,2-trifluoroethylamino)propyl]azepane-2-carboxamide.

What is the SMILES notation for (2S,5S)-N-[(R)-cyclopentyl-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]methyl]-5-[3-(2,2,2-trifluoroethylamino)propyl]azepane-2-carboxamide?

The canonical SMILES for (2S,5S)-N-[(R)-cyclopentyl-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]methyl]-5-[3-(2,2,2-trifluoroethylamino)propyl]azepane-2-carboxamide is CSC1O[C@H]([C@H](NC(=O)[C@@H]2CC[C@H](CCCNCC(F)(F)F)CCN2)C2CCCC2)C(O)C(O)[C@H]1O.

What is the InChIKey of (2S,5S)-N-[(R)-cyclopentyl-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]methyl]-5-[3-(2,2,2-trifluoroethylamino)propyl]azepane-2-carboxamide?

The InChIKey is WWJIIAVOSKZVSX-GCBBCEHNSA-N. The full InChI is InChI=1S/C24H42F3N3O5S/c1-36-23-20(33)18(31)19(32)21(35-23)17(15-6-2-3-7-15)30-22(34)16-9-8-14(10-12-29-16)5-4-11-28-13-24(25,26)27/h14-21,23,28-29,31-33H,2-13H2,1H3,(H,30,34)/t14-,16-,17+,18?,19?,20+,21+,23?/m0/s1.

What are the key properties of (2S,5S)-N-[(R)-cyclopentyl-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]methyl]-5-[3-(2,2,2-trifluoroethylamino)propyl]azepane-2-carboxamide?

(2S,5S)-N-[(R)-cyclopentyl-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]methyl]-5-[3-(2,2,2-trifluoroethylamino)propyl]azepane-2-carboxamide has a molecular weight of 541.68 g/mol, XLogP of 1.52, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-N-[(R)-cyclopentyl-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]methyl]-5-[3-(2,2,2-trifluoroethylamino)propyl]azepane-2-carboxamide is sourced from PubChem (CID 142528680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).