N-[[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-(2-methylpropanoylamino)-oxo-λ6-sulfanylidene]-2-methyl-2-prop-2-enoxypropanamide

C38H50ClN3O6S — CID 168833073

About N-[[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-(2-methylpropanoylamino)-oxo-λ6-sulfanylidene]-2-methyl-2-prop-2-enoxypropanamide

N-[[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-(2-methylpropanoylamino)-oxo-λ6-sulfanylidene]-2-methyl-2-prop-2-enoxypropanamide (PubChem CID 168833073) has the molecular formula C38H50ClN3O6S and a molecular weight of 712.35 g/mol. Its IUPAC name is N-[[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-(2-methylpropanoylamino)-oxo-λ6-sulfanylidene]-2-methyl-2-prop-2-enoxypropanamide.

Molecular Properties

• Compound Name: N-[[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-(2-methylpropanoylamino)-oxo-λ6-sulfanylidene]-2-methyl-2-prop-2-enoxypropanamide
• PubChem CID: 168833073
• Molecular Formula: C38H50ClN3O6S
• Molecular Weight: 712.35 g/mol
• Exact Mass: 711.31
• IUPAC Name: N-[[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-(2-methylpropanoylamino)-oxo-λ6-sulfanylidene]-2-methyl-2-prop-2-enoxypropanamide
• SMILES: C=CCOC(C)(C)C(=O)N=S(=O)(NC(=O)C(C)C)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@H](C=C)OC)C[C@@]1(CCCc3cc(Cl)ccc31)CO2
• InChI: InChI=1S/C38H50ClN3O6S/c1-8-19-48-37(5,6)36(44)41-49(45,40-35(43)25(3)4)29-14-17-34-32(21-29)42(22-27-12-15-30(27)33(9-2)46-7)23-38(24-47-34)18-10-11-26-20-28(39)13-16-31(26)38/h8-9,13-14,16-17,20-21,25,27,30,33H,1-2,10-12,15,18-19,22-24H2,3-7H3,(H,40,41,43,44,45)/t27-,30+,33-,38-,49?/m0/s1
• InChIKey: JDFDLHQAAXUFEY-CNFDDFIRSA-N
• XLogP: 7.06
• TPSA: 106.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.35
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-(2-methylpropanoylamino)-oxo-λ6-sulfanylidene]-2-methyl-2-prop-2-enoxypropanamide?

The IUPAC name of N-[[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-(2-methylpropanoylamino)-oxo-λ6-sulfanylidene]-2-methyl-2-prop-2-enoxypropanamide (CID 168833073) is N-[[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-(2-methylpropanoylamino)-oxo-λ6-sulfanylidene]-2-methyl-2-prop-2-enoxypropanamide.

What is the SMILES notation for N-[[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-(2-methylpropanoylamino)-oxo-λ6-sulfanylidene]-2-methyl-2-prop-2-enoxypropanamide?

The canonical SMILES for N-[[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-(2-methylpropanoylamino)-oxo-λ6-sulfanylidene]-2-methyl-2-prop-2-enoxypropanamide is C=CCOC(C)(C)C(=O)N=S(=O)(NC(=O)C(C)C)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@H](C=C)OC)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.

What is the InChIKey of N-[[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-(2-methylpropanoylamino)-oxo-λ6-sulfanylidene]-2-methyl-2-prop-2-enoxypropanamide?

The InChIKey is JDFDLHQAAXUFEY-CNFDDFIRSA-N. The full InChI is InChI=1S/C38H50ClN3O6S/c1-8-19-48-37(5,6)36(44)41-49(45,40-35(43)25(3)4)29-14-17-34-32(21-29)42(22-27-12-15-30(27)33(9-2)46-7)23-38(24-47-34)18-10-11-26-20-28(39)13-16-31(26)38/h8-9,13-14,16-17,20-21,25,27,30,33H,1-2,10-12,15,18-19,22-24H2,3-7H3,(H,40,41,43,44,45)/t27-,30+,33-,38-,49?/m0/s1.

What are the key properties of N-[[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-(2-methylpropanoylamino)-oxo-λ6-sulfanylidene]-2-methyl-2-prop-2-enoxypropanamide?

N-[[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-(2-methylpropanoylamino)-oxo-λ6-sulfanylidene]-2-methyl-2-prop-2-enoxypropanamide has a molecular weight of 712.35 g/mol, XLogP of 7.06, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-(2-methylpropanoylamino)-oxo-λ6-sulfanylidene]-2-methyl-2-prop-2-enoxypropanamide is sourced from PubChem (CID 168833073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).