N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-4-methoxybut-2-en-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-phenylacetamide

C36H41ClN2O5S — CID 167299211

About N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-4-methoxybut-2-en-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-phenylacetamide

N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-4-methoxybut-2-en-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-phenylacetamide (PubChem CID 167299211) has the molecular formula C36H41ClN2O5S and a molecular weight of 649.25 g/mol. Its IUPAC name is N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-4-methoxybut-2-en-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-4-methoxybut-2-en-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-phenylacetamide
• PubChem CID: 167299211
• Molecular Formula: C36H41ClN2O5S
• Molecular Weight: 649.25 g/mol
• Exact Mass: 648.24
• IUPAC Name: N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-4-methoxybut-2-en-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-phenylacetamide
• SMILES: COC/C=C(\C)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(S(=O)(=O)NC(=O)Cc3ccccc3)cc21
• InChI: InChI=1S/C36H41ClN2O5S/c1-25(16-18-43-2)31-13-10-28(31)22-39-23-36(17-6-9-27-20-29(37)11-14-32(27)36)24-44-34-15-12-30(21-33(34)39)45(41,42)38-35(40)19-26-7-4-3-5-8-26/h3-5,7-8,11-12,14-16,20-21,28,31H,6,9-10,13,17-19,22-24H2,1-2H3,(H,38,40)/b25-16+/t28-,31-,36-/m0/s1
• InChIKey: CYJNILWJLSHYMJ-MSWSUDKKSA-N
• XLogP: 6.48
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.25
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-4-methoxybut-2-en-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-phenylacetamide?

The IUPAC name of N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-4-methoxybut-2-en-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-phenylacetamide (CID 167299211) is N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-4-methoxybut-2-en-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-phenylacetamide.

What is the SMILES notation for N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-4-methoxybut-2-en-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-phenylacetamide?

The canonical SMILES for N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-4-methoxybut-2-en-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-phenylacetamide is COC/C=C(\C)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(S(=O)(=O)NC(=O)Cc3ccccc3)cc21.

What is the InChIKey of N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-4-methoxybut-2-en-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-phenylacetamide?

The InChIKey is CYJNILWJLSHYMJ-MSWSUDKKSA-N. The full InChI is InChI=1S/C36H41ClN2O5S/c1-25(16-18-43-2)31-13-10-28(31)22-39-23-36(17-6-9-27-20-29(37)11-14-32(27)36)24-44-34-15-12-30(21-33(34)39)45(41,42)38-35(40)19-26-7-4-3-5-8-26/h3-5,7-8,11-12,14-16,20-21,28,31H,6,9-10,13,17-19,22-24H2,1-2H3,(H,38,40)/b25-16+/t28-,31-,36-/m0/s1.

What are the key properties of N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-4-methoxybut-2-en-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-phenylacetamide?

N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-4-methoxybut-2-en-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-phenylacetamide has a molecular weight of 649.25 g/mol, XLogP of 6.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-4-methoxybut-2-en-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-phenylacetamide is sourced from PubChem (CID 167299211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).