(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1S,2S)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1S,2S)-2-[(1R)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide

C132H164Cl4N8O20S4 — CID 159933014

About (4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1S,2S)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1S,2S)-2-[(1R)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide

(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1S,2S)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1S,2S)-2-[(1R)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (PubChem CID 159933014) has the molecular formula C132H164Cl4N8O20S4 and a molecular weight of 2452.88 g/mol. Its IUPAC name is (4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1S,2S)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1S,2S)-2-[(1R)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide.

Molecular Properties

• Compound Name: (4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1S,2S)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1S,2S)-2-[(1R)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
• PubChem CID: 159933014
• Molecular Formula: C132H164Cl4N8O20S4
• Molecular Weight: 2452.88 g/mol
• Exact Mass: 2448.97
• IUPAC Name: (4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1S,2S)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1S,2S)-2-[(1R)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
• SMILES: C=CCCS(=O)(=O)NC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@@]1(C)[C@@H](O)CC=C)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.C=CCCS(=O)(=O)NC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@@]1(C)[C@H](O)CC=C)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.C=CCCS(=O)(=O)NC(=O)c1ccc2c(c1)N(C[C@H]1CC[C@]1(C)[C@@H](O)CC=C)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.C=CCCS(=O)(=O)NC(=O)c1ccc2c(c1)N(C[C@H]1CC[C@]1(C)[C@H](O)CC=C)C[C@@]1(CCCc3cc(Cl)ccc31)CO2
• InChI: InChI=1S/4C33H41ClN2O5S/c4*1-4-6-17-42(39,40)35-31(38)24-10-13-29-28(19-24)36(20-25-14-16-32(25,3)30(37)8-5-2)21-33(22-41-29)15-7-9-23-18-26(34)11-12-27(23)33/h4*4-5,10-13,18-19,25,30,37H,1-2,6-9,14-17,20-22H2,3H3,(H,35,38)/t25-,30+,32+,33+;25-,30+,32+,33-;25-,30-,32+,33+;25-,30-,32+,33-/m1010/s1
• InChIKey: NZWPRCLUXPWOPP-QSHPLTCWSA-N
• XLogP: 23.21
• TPSA: 383.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 40
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2452.88
LogP ≤ 5	23.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1S,2S)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1S,2S)-2-[(1R)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

The IUPAC name of (4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1S,2S)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1S,2S)-2-[(1R)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (CID 159933014) is (4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1S,2S)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1S,2S)-2-[(1R)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide.

What is the SMILES notation for (4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1S,2S)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1S,2S)-2-[(1R)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

The canonical SMILES for (4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1S,2S)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1S,2S)-2-[(1R)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide is C=CCCS(=O)(=O)NC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@@]1(C)[C@@H](O)CC=C)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.C=CCCS(=O)(=O)NC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@@]1(C)[C@H](O)CC=C)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.C=CCCS(=O)(=O)NC(=O)c1ccc2c(c1)N(C[C@H]1CC[C@]1(C)[C@@H](O)CC=C)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.C=CCCS(=O)(=O)NC(=O)c1ccc2c(c1)N(C[C@H]1CC[C@]1(C)[C@H](O)CC=C)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.

What is the InChIKey of (4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1S,2S)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1S,2S)-2-[(1R)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

The InChIKey is NZWPRCLUXPWOPP-QSHPLTCWSA-N. The full InChI is InChI=1S/4C33H41ClN2O5S/c4*1-4-6-17-42(39,40)35-31(38)24-10-13-29-28(19-24)36(20-25-14-16-32(25,3)30(37)8-5-2)21-33(22-41-29)15-7-9-23-18-26(34)11-12-27(23)33/h4*4-5,10-13,18-19,25,30,37H,1-2,6-9,14-17,20-22H2,3H3,(H,35,38)/t25-,30+,32+,33+;25-,30+,32+,33-;25-,30-,32+,33+;25-,30-,32+,33-/m1010/s1.

What are the key properties of (4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1S,2S)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1S,2S)-2-[(1R)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1S,2S)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1S,2S)-2-[(1R)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide has a molecular weight of 2452.88 g/mol, XLogP of 23.21, 40 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1S,2S)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1S,2S)-2-[(1R)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide is sourced from PubChem (CID 159933014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).