cis-methyl (1R,2R)-2-[[(4S)-7-chloro-7'-[[2-methyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]propanoyl]sulfamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutane-1-carboxylate

C37H50ClN3O9S — CID 149298505

About cis-methyl (1R,2R)-2-[[(4S)-7-chloro-7'-[[2-methyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]propanoyl]sulfamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutane-1-carboxylate

cis-methyl (1R,2R)-2-[[(4S)-7-chloro-7'-[[2-methyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]propanoyl]sulfamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutane-1-carboxylate (PubChem CID 149298505) has the molecular formula C37H50ClN3O9S and a molecular weight of 748.34 g/mol. Its IUPAC name is cis-methyl (1R,2R)-2-[[(4S)-7-chloro-7'-[[2-methyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]propanoyl]sulfamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: cis-methyl (1R,2R)-2-[[(4S)-7-chloro-7'-[[2-methyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]propanoyl]sulfamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutane-1-carboxylate
• PubChem CID: 149298505
• Molecular Formula: C37H50ClN3O9S
• Molecular Weight: 748.34 g/mol
• Exact Mass: 747.30
• IUPAC Name: cis-methyl (1R,2R)-2-[[(4S)-7-chloro-7'-[[2-methyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]propanoyl]sulfamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutane-1-carboxylate
• SMILES: COC(=O)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(S(=O)(=O)NC(=O)C(C)(C)OCCN(C)C(=O)OC(C)(C)C)cc21
• InChI: InChI=1S/C37H50ClN3O9S/c1-35(2,3)50-34(44)40(6)17-18-49-36(4,5)33(43)39-51(45,46)27-12-15-31-30(20-27)41(21-25-10-13-28(25)32(42)47-7)22-37(23-48-31)16-8-9-24-19-26(38)11-14-29(24)37/h11-12,14-15,19-20,25,28H,8-10,13,16-18,21-23H2,1-7H3,(H,39,43)/t25-,28+,37-/m0/s1
• InChIKey: XWGVVXPWFTZLGS-UJDSTYJJSA-N
• XLogP: 5.48
• TPSA: 140.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.34
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2R)-2-[[(4S)-7-chloro-7'-[[2-methyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]propanoyl]sulfamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutane-1-carboxylate?

The IUPAC name of cis-methyl (1R,2R)-2-[[(4S)-7-chloro-7'-[[2-methyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]propanoyl]sulfamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutane-1-carboxylate (CID 149298505) is cis-methyl (1R,2R)-2-[[(4S)-7-chloro-7'-[[2-methyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]propanoyl]sulfamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutane-1-carboxylate.

What is the SMILES notation for cis-methyl (1R,2R)-2-[[(4S)-7-chloro-7'-[[2-methyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]propanoyl]sulfamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutane-1-carboxylate?

The canonical SMILES for cis-methyl (1R,2R)-2-[[(4S)-7-chloro-7'-[[2-methyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]propanoyl]sulfamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutane-1-carboxylate is COC(=O)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(S(=O)(=O)NC(=O)C(C)(C)OCCN(C)C(=O)OC(C)(C)C)cc21.

What is the InChIKey of cis-methyl (1R,2R)-2-[[(4S)-7-chloro-7'-[[2-methyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]propanoyl]sulfamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutane-1-carboxylate?

The InChIKey is XWGVVXPWFTZLGS-UJDSTYJJSA-N. The full InChI is InChI=1S/C37H50ClN3O9S/c1-35(2,3)50-34(44)40(6)17-18-49-36(4,5)33(43)39-51(45,46)27-12-15-31-30(20-27)41(21-25-10-13-28(25)32(42)47-7)22-37(23-48-31)16-8-9-24-19-26(38)11-14-29(24)37/h11-12,14-15,19-20,25,28H,8-10,13,16-18,21-23H2,1-7H3,(H,39,43)/t25-,28+,37-/m0/s1.

What are the key properties of cis-methyl (1R,2R)-2-[[(4S)-7-chloro-7'-[[2-methyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]propanoyl]sulfamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutane-1-carboxylate?

cis-methyl (1R,2R)-2-[[(4S)-7-chloro-7'-[[2-methyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]propanoyl]sulfamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutane-1-carboxylate has a molecular weight of 748.34 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cis-methyl (1R,2R)-2-[[(4S)-7-chloro-7'-[[2-methyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]propanoyl]sulfamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 149298505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).