[(1S)-1-[(1R,2R)-2-[[(4S)-7-chloro-7'-[[[(2-methylpropan-2-yl)oxycarbonylamino]-oxo-pent-4-enyl-λ6-sulfanylidene]carbamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]prop-2-enyl] acetate

C39H50ClN3O7S — CID 153280055

About [(1S)-1-[(1R,2R)-2-[[(4S)-7-chloro-7'-[[[(2-methylpropan-2-yl)oxycarbonylamino]-oxo-pent-4-enyl-λ6-sulfanylidene]carbamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]prop-2-enyl] acetate

[(1S)-1-[(1R,2R)-2-[[(4S)-7-chloro-7'-[[[(2-methylpropan-2-yl)oxycarbonylamino]-oxo-pent-4-enyl-λ6-sulfanylidene]carbamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]prop-2-enyl] acetate (PubChem CID 153280055) has the molecular formula C39H50ClN3O7S and a molecular weight of 740.36 g/mol. Its IUPAC name is [(1S)-1-[(1R,2R)-2-[[(4S)-7-chloro-7'-[[[(2-methylpropan-2-yl)oxycarbonylamino]-oxo-pent-4-enyl-λ6-sulfanylidene]carbamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]prop-2-enyl] acetate.

Molecular Properties

• Compound Name: [(1S)-1-[(1R,2R)-2-[[(4S)-7-chloro-7'-[[[(2-methylpropan-2-yl)oxycarbonylamino]-oxo-pent-4-enyl-λ6-sulfanylidene]carbamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]prop-2-enyl] acetate
• PubChem CID: 153280055
• Molecular Formula: C39H50ClN3O7S
• Molecular Weight: 740.36 g/mol
• Exact Mass: 739.31
• IUPAC Name: [(1S)-1-[(1R,2R)-2-[[(4S)-7-chloro-7'-[[[(2-methylpropan-2-yl)oxycarbonylamino]-oxo-pent-4-enyl-λ6-sulfanylidene]carbamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]prop-2-enyl] acetate
• SMILES: C=CCCCS(=O)(=NC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@H](C=C)OC(C)=O)C[C@@]1(CCCc3cc(Cl)ccc31)CO2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C39H50ClN3O7S/c1-7-9-10-20-51(47,42-37(46)50-38(4,5)6)41-36(45)28-14-18-35-33(22-28)43(23-29-13-16-31(29)34(8-2)49-26(3)44)24-39(25-48-35)19-11-12-27-21-30(40)15-17-32(27)39/h7-8,14-15,17-18,21-22,29,31,34H,1-2,9-13,16,19-20,23-25H2,3-6H3,(H,41,42,45,46,47)/t29-,31+,34-,39-,51?/m0/s1
• InChIKey: BJIBGHATOQTIMD-DLPVXUDVSA-N
• XLogP: 7.97
• TPSA: 123.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.36
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1R,2R)-2-[[(4S)-7-chloro-7'-[[[(2-methylpropan-2-yl)oxycarbonylamino]-oxo-pent-4-enyl-λ6-sulfanylidene]carbamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]prop-2-enyl] acetate?

The IUPAC name of [(1S)-1-[(1R,2R)-2-[[(4S)-7-chloro-7'-[[[(2-methylpropan-2-yl)oxycarbonylamino]-oxo-pent-4-enyl-λ6-sulfanylidene]carbamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]prop-2-enyl] acetate (CID 153280055) is [(1S)-1-[(1R,2R)-2-[[(4S)-7-chloro-7'-[[[(2-methylpropan-2-yl)oxycarbonylamino]-oxo-pent-4-enyl-λ6-sulfanylidene]carbamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]prop-2-enyl] acetate.

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

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

What is the InChIKey of [(1S)-1-[(1R,2R)-2-[[(4S)-7-chloro-7'-[[[(2-methylpropan-2-yl)oxycarbonylamino]-oxo-pent-4-enyl-λ6-sulfanylidene]carbamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]prop-2-enyl] acetate?

The InChIKey is BJIBGHATOQTIMD-DLPVXUDVSA-N. The full InChI is InChI=1S/C39H50ClN3O7S/c1-7-9-10-20-51(47,42-37(46)50-38(4,5)6)41-36(45)28-14-18-35-33(22-28)43(23-29-13-16-31(29)34(8-2)49-26(3)44)24-39(25-48-35)19-11-12-27-21-30(40)15-17-32(27)39/h7-8,14-15,17-18,21-22,29,31,34H,1-2,9-13,16,19-20,23-25H2,3-6H3,(H,41,42,45,46,47)/t29-,31+,34-,39-,51?/m0/s1.

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

[(1S)-1-[(1R,2R)-2-[[(4S)-7-chloro-7'-[[[(2-methylpropan-2-yl)oxycarbonylamino]-oxo-pent-4-enyl-λ6-sulfanylidene]carbamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]prop-2-enyl] acetate has a molecular weight of 740.36 g/mol, XLogP of 7.97, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(1R,2R)-2-[[(4S)-7-chloro-7'-[[[(2-methylpropan-2-yl)oxycarbonylamino]-oxo-pent-4-enyl-λ6-sulfanylidene]carbamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]prop-2-enyl] acetate is sourced from PubChem (CID 153280055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).