(3S)-3-[8-[1-[2-[4-[3-[[(3R,6S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-methylazepan-3-yl]amino]phenyl]sulfanylpiperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione

C48H59N9O5S — CID 170625643

About (3S)-3-[8-[1-[2-[4-[3-[[(3R,6S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-methylazepan-3-yl]amino]phenyl]sulfanylpiperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione

(3S)-3-[8-[1-[2-[4-[3-[[(3R,6S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-methylazepan-3-yl]amino]phenyl]sulfanylpiperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione (PubChem CID 170625643) has the molecular formula C48H59N9O5S and a molecular weight of 874.13 g/mol. Its IUPAC name is (3S)-3-[8-[1-[2-[4-[3-[[(3R,6S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-methylazepan-3-yl]amino]phenyl]sulfanylpiperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[8-[1-[2-[4-[3-[[(3R,6S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-methylazepan-3-yl]amino]phenyl]sulfanylpiperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
• PubChem CID: 170625643
• Molecular Formula: C48H59N9O5S
• Molecular Weight: 874.13 g/mol
• Exact Mass: 873.44
• IUPAC Name: (3S)-3-[8-[1-[2-[4-[3-[[(3R,6S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-methylazepan-3-yl]amino]phenyl]sulfanylpiperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
• SMILES: C[C@H]1CC[C@@H](Nc2cccc(SC3CCN(C(=O)CN4CCC(c5cccc6c5OCCN6[C@H]5CCC(=O)NC5=O)CC4)CC3)c2)CN(c2cc(-c3ccccc3O)nnc2N)C1
• InChI: InChI=1S/C48H59N9O5S/c1-31-12-13-34(29-56(28-31)42-27-39(52-53-47(42)49)38-8-2-3-11-43(38)58)50-33-6-4-7-36(26-33)63-35-18-22-55(23-19-35)45(60)30-54-20-16-32(17-21-54)37-9-5-10-40-46(37)62-25-24-57(40)41-14-15-44(59)51-48(41)61/h2-11,26-27,31-32,34-35,41,50,58H,12-25,28-30H2,1H3,(H2,49,53)(H,51,59,61)/t31-,34+,41-/m0/s1
• InChIKey: ABLBVJUYPYJDCF-ALDZECQQSA-N
• XLogP: 6.12
• TPSA: 169.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.13
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[8-[1-[2-[4-[3-[[(3R,6S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-methylazepan-3-yl]amino]phenyl]sulfanylpiperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[8-[1-[2-[4-[3-[[(3R,6S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-methylazepan-3-yl]amino]phenyl]sulfanylpiperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione (CID 170625643) is (3S)-3-[8-[1-[2-[4-[3-[[(3R,6S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-methylazepan-3-yl]amino]phenyl]sulfanylpiperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[8-[1-[2-[4-[3-[[(3R,6S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-methylazepan-3-yl]amino]phenyl]sulfanylpiperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[8-[1-[2-[4-[3-[[(3R,6S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-methylazepan-3-yl]amino]phenyl]sulfanylpiperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione is C[C@H]1CC[C@@H](Nc2cccc(SC3CCN(C(=O)CN4CCC(c5cccc6c5OCCN6[C@H]5CCC(=O)NC5=O)CC4)CC3)c2)CN(c2cc(-c3ccccc3O)nnc2N)C1.

What is the InChIKey of (3S)-3-[8-[1-[2-[4-[3-[[(3R,6S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-methylazepan-3-yl]amino]phenyl]sulfanylpiperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione?

The InChIKey is ABLBVJUYPYJDCF-ALDZECQQSA-N. The full InChI is InChI=1S/C48H59N9O5S/c1-31-12-13-34(29-56(28-31)42-27-39(52-53-47(42)49)38-8-2-3-11-43(38)58)50-33-6-4-7-36(26-33)63-35-18-22-55(23-19-35)45(60)30-54-20-16-32(17-21-54)37-9-5-10-40-46(37)62-25-24-57(40)41-14-15-44(59)51-48(41)61/h2-11,26-27,31-32,34-35,41,50,58H,12-25,28-30H2,1H3,(H2,49,53)(H,51,59,61)/t31-,34+,41-/m0/s1.

What are the key properties of (3S)-3-[8-[1-[2-[4-[3-[[(3R,6S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-methylazepan-3-yl]amino]phenyl]sulfanylpiperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione?

(3S)-3-[8-[1-[2-[4-[3-[[(3R,6S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-methylazepan-3-yl]amino]phenyl]sulfanylpiperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione has a molecular weight of 874.13 g/mol, XLogP of 6.12, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[8-[1-[2-[4-[3-[[(3R,6S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-methylazepan-3-yl]amino]phenyl]sulfanylpiperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione is sourced from PubChem (CID 170625643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).