5-hydroxy-6-[2-[(3S)-2-methyl-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-2-oxoethyl]-4-oxo-N-[(1S)-2-oxo-1-phenylpropyl]nonanamide

C28H40N2O5S2 — CID 58263312

About 5-hydroxy-6-[2-[(3S)-2-methyl-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-2-oxoethyl]-4-oxo-N-[(1S)-2-oxo-1-phenylpropyl]nonanamide

5-hydroxy-6-[2-[(3S)-2-methyl-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-2-oxoethyl]-4-oxo-N-[(1S)-2-oxo-1-phenylpropyl]nonanamide (PubChem CID 58263312) has the molecular formula C28H40N2O5S2 and a molecular weight of 548.77 g/mol. Its IUPAC name is 5-hydroxy-6-[2-[(3S)-2-methyl-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-2-oxoethyl]-4-oxo-N-[(1S)-2-oxo-1-phenylpropyl]nonanamide.

Molecular Properties

• Compound Name: 5-hydroxy-6-[2-[(3S)-2-methyl-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-2-oxoethyl]-4-oxo-N-[(1S)-2-oxo-1-phenylpropyl]nonanamide
• PubChem CID: 58263312
• Molecular Formula: C28H40N2O5S2
• Molecular Weight: 548.77 g/mol
• Exact Mass: 548.24
• IUPAC Name: 5-hydroxy-6-[2-[(3S)-2-methyl-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-2-oxoethyl]-4-oxo-N-[(1S)-2-oxo-1-phenylpropyl]nonanamide
• SMILES: CCCC(CC(=O)[C@@H]1CC2(CN1C)SCCCS2)C(O)C(=O)CCC(=O)N[C@H](C(C)=O)c1ccccc1
• InChI: InChI=1S/C28H40N2O5S2/c1-4-9-21(16-24(33)22-17-28(18-30(22)3)36-14-8-15-37-28)27(35)23(32)12-13-25(34)29-26(19(2)31)20-10-6-5-7-11-20/h5-7,10-11,21-22,26-27,35H,4,8-9,12-18H2,1-3H3,(H,29,34)/t21?,22-,26+,27?/m0/s1
• InChIKey: OZCMRSLHIJPGRT-MZAKESMSSA-N
• XLogP: 3.79
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.77
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-[2-[(3S)-2-methyl-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-2-oxoethyl]-4-oxo-N-[(1S)-2-oxo-1-phenylpropyl]nonanamide?

The IUPAC name of 5-hydroxy-6-[2-[(3S)-2-methyl-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-2-oxoethyl]-4-oxo-N-[(1S)-2-oxo-1-phenylpropyl]nonanamide (CID 58263312) is 5-hydroxy-6-[2-[(3S)-2-methyl-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-2-oxoethyl]-4-oxo-N-[(1S)-2-oxo-1-phenylpropyl]nonanamide.

What is the SMILES notation for 5-hydroxy-6-[2-[(3S)-2-methyl-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-2-oxoethyl]-4-oxo-N-[(1S)-2-oxo-1-phenylpropyl]nonanamide?

The canonical SMILES for 5-hydroxy-6-[2-[(3S)-2-methyl-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-2-oxoethyl]-4-oxo-N-[(1S)-2-oxo-1-phenylpropyl]nonanamide is CCCC(CC(=O)[C@@H]1CC2(CN1C)SCCCS2)C(O)C(=O)CCC(=O)N[C@H](C(C)=O)c1ccccc1.

What is the InChIKey of 5-hydroxy-6-[2-[(3S)-2-methyl-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-2-oxoethyl]-4-oxo-N-[(1S)-2-oxo-1-phenylpropyl]nonanamide?

The InChIKey is OZCMRSLHIJPGRT-MZAKESMSSA-N. The full InChI is InChI=1S/C28H40N2O5S2/c1-4-9-21(16-24(33)22-17-28(18-30(22)3)36-14-8-15-37-28)27(35)23(32)12-13-25(34)29-26(19(2)31)20-10-6-5-7-11-20/h5-7,10-11,21-22,26-27,35H,4,8-9,12-18H2,1-3H3,(H,29,34)/t21?,22-,26+,27?/m0/s1.

What are the key properties of 5-hydroxy-6-[2-[(3S)-2-methyl-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-2-oxoethyl]-4-oxo-N-[(1S)-2-oxo-1-phenylpropyl]nonanamide?

5-hydroxy-6-[2-[(3S)-2-methyl-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-2-oxoethyl]-4-oxo-N-[(1S)-2-oxo-1-phenylpropyl]nonanamide has a molecular weight of 548.77 g/mol, XLogP of 3.79, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-6-[2-[(3S)-2-methyl-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-2-oxoethyl]-4-oxo-N-[(1S)-2-oxo-1-phenylpropyl]nonanamide is sourced from PubChem (CID 58263312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).