(4S)-5'-[[2-[2-(2-amino-3-methoxypropoxy)ethyl]cyclobutyl]methyl]-7-chloro-N-(3-methylhexan-2-ylsulfinyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;methanol

C38H58ClN3O6S — CID 142532877

About (4S)-5'-[[2-[2-(2-amino-3-methoxypropoxy)ethyl]cyclobutyl]methyl]-7-chloro-N-(3-methylhexan-2-ylsulfinyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;methanol

(4S)-5'-[[2-[2-(2-amino-3-methoxypropoxy)ethyl]cyclobutyl]methyl]-7-chloro-N-(3-methylhexan-2-ylsulfinyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;methanol (PubChem CID 142532877) has the molecular formula C38H58ClN3O6S and a molecular weight of 720.42 g/mol. Its IUPAC name is (4S)-5'-[[2-[2-(2-amino-3-methoxypropoxy)ethyl]cyclobutyl]methyl]-7-chloro-N-(3-methylhexan-2-ylsulfinyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;methanol.

Molecular Properties

• Compound Name: (4S)-5'-[[2-[2-(2-amino-3-methoxypropoxy)ethyl]cyclobutyl]methyl]-7-chloro-N-(3-methylhexan-2-ylsulfinyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;methanol
• PubChem CID: 142532877
• Molecular Formula: C38H58ClN3O6S
• Molecular Weight: 720.42 g/mol
• Exact Mass: 719.37
• IUPAC Name: (4S)-5'-[[2-[2-(2-amino-3-methoxypropoxy)ethyl]cyclobutyl]methyl]-7-chloro-N-(3-methylhexan-2-ylsulfinyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;methanol
• SMILES: CCCC(C)C(C)S(=O)NC(=O)c1ccc2c(c1)N(CC1CCC1CCOCC(N)COC)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.CO
• InChI: InChI=1S/C37H54ClN3O5S.CH4O/c1-5-7-25(2)26(3)47(43)40-36(42)29-11-14-35-34(19-29)41(20-30-10-9-27(30)15-17-45-22-32(39)21-44-4)23-37(24-46-35)16-6-8-28-18-31(38)12-13-33(28)37;1-2/h11-14,18-19,25-27,30,32H,5-10,15-17,20-24,39H2,1-4H3,(H,40,42);2H,1H3/t25?,26?,27?,30?,32?,37-,47?;/m0./s1
• InChIKey: VJCKDDGGSADKCN-CFQDVZJKSA-N
• XLogP: 6.05
• TPSA: 123.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.42
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5'-[[2-[2-(2-amino-3-methoxypropoxy)ethyl]cyclobutyl]methyl]-7-chloro-N-(3-methylhexan-2-ylsulfinyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;methanol?

The IUPAC name of (4S)-5'-[[2-[2-(2-amino-3-methoxypropoxy)ethyl]cyclobutyl]methyl]-7-chloro-N-(3-methylhexan-2-ylsulfinyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;methanol (CID 142532877) is (4S)-5'-[[2-[2-(2-amino-3-methoxypropoxy)ethyl]cyclobutyl]methyl]-7-chloro-N-(3-methylhexan-2-ylsulfinyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;methanol.

What is the SMILES notation for (4S)-5'-[[2-[2-(2-amino-3-methoxypropoxy)ethyl]cyclobutyl]methyl]-7-chloro-N-(3-methylhexan-2-ylsulfinyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;methanol?

The canonical SMILES for (4S)-5'-[[2-[2-(2-amino-3-methoxypropoxy)ethyl]cyclobutyl]methyl]-7-chloro-N-(3-methylhexan-2-ylsulfinyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;methanol is CCCC(C)C(C)S(=O)NC(=O)c1ccc2c(c1)N(CC1CCC1CCOCC(N)COC)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.CO.

What is the InChIKey of (4S)-5'-[[2-[2-(2-amino-3-methoxypropoxy)ethyl]cyclobutyl]methyl]-7-chloro-N-(3-methylhexan-2-ylsulfinyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;methanol?

The InChIKey is VJCKDDGGSADKCN-CFQDVZJKSA-N. The full InChI is InChI=1S/C37H54ClN3O5S.CH4O/c1-5-7-25(2)26(3)47(43)40-36(42)29-11-14-35-34(19-29)41(20-30-10-9-27(30)15-17-45-22-32(39)21-44-4)23-37(24-46-35)16-6-8-28-18-31(38)12-13-33(28)37;1-2/h11-14,18-19,25-27,30,32H,5-10,15-17,20-24,39H2,1-4H3,(H,40,42);2H,1H3/t25?,26?,27?,30?,32?,37-,47?;/m0./s1.

What are the key properties of (4S)-5'-[[2-[2-(2-amino-3-methoxypropoxy)ethyl]cyclobutyl]methyl]-7-chloro-N-(3-methylhexan-2-ylsulfinyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;methanol?

(4S)-5'-[[2-[2-(2-amino-3-methoxypropoxy)ethyl]cyclobutyl]methyl]-7-chloro-N-(3-methylhexan-2-ylsulfinyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;methanol has a molecular weight of 720.42 g/mol, XLogP of 6.05, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5'-[[2-[2-(2-amino-3-methoxypropoxy)ethyl]cyclobutyl]methyl]-7-chloro-N-(3-methylhexan-2-ylsulfinyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;methanol is sourced from PubChem (CID 142532877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).