(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxypropyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-oxo-(propanoylamino)-λ6-sulfanylidene]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide

C38H52ClN3O5S — CID 153364393

About (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxypropyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-oxo-(propanoylamino)-λ6-sulfanylidene]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide

(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxypropyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-oxo-(propanoylamino)-λ6-sulfanylidene]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (PubChem CID 153364393) has the molecular formula C38H52ClN3O5S and a molecular weight of 698.37 g/mol. Its IUPAC name is (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxypropyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-oxo-(propanoylamino)-λ6-sulfanylidene]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide.

Molecular Properties

• Compound Name: (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxypropyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-oxo-(propanoylamino)-λ6-sulfanylidene]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
• PubChem CID: 153364393
• Molecular Formula: C38H52ClN3O5S
• Molecular Weight: 698.37 g/mol
• Exact Mass: 697.33
• IUPAC Name: (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxypropyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-oxo-(propanoylamino)-λ6-sulfanylidene]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
• SMILES: C=CC[C@H](C)[C@@H](C)S(=O)(=NC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@H](CC)OC)C[C@@]1(CCCc3cc(Cl)ccc31)CO2)NC(=O)CC
• InChI: InChI=1S/C38H52ClN3O5S/c1-7-11-25(4)26(5)48(45,40-36(43)9-3)41-37(44)28-14-18-35-33(21-28)42(22-29-13-16-31(29)34(8-2)46-6)23-38(24-47-35)19-10-12-27-20-30(39)15-17-32(27)38/h7,14-15,17-18,20-21,25-26,29,31,34H,1,8-13,16,19,22-24H2,2-6H3,(H,40,41,43,44,45)/t25-,26+,29-,31+,34-,38-,48?/m0/s1
• InChIKey: RYJKNJKKCIBKOK-SJNNIETMSA-N
• XLogP: 7.91
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.37
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxypropyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-oxo-(propanoylamino)-λ6-sulfanylidene]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

The IUPAC name of (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxypropyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-oxo-(propanoylamino)-λ6-sulfanylidene]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (CID 153364393) is (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxypropyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-oxo-(propanoylamino)-λ6-sulfanylidene]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide.

What is the SMILES notation for (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxypropyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-oxo-(propanoylamino)-λ6-sulfanylidene]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

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

What is the InChIKey of (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxypropyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-oxo-(propanoylamino)-λ6-sulfanylidene]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

The InChIKey is RYJKNJKKCIBKOK-SJNNIETMSA-N. The full InChI is InChI=1S/C38H52ClN3O5S/c1-7-11-25(4)26(5)48(45,40-36(43)9-3)41-37(44)28-14-18-35-33(21-28)42(22-29-13-16-31(29)34(8-2)46-6)23-38(24-47-35)19-10-12-27-20-30(39)15-17-32(27)38/h7,14-15,17-18,20-21,25-26,29,31,34H,1,8-13,16,19,22-24H2,2-6H3,(H,40,41,43,44,45)/t25-,26+,29-,31+,34-,38-,48?/m0/s1.

What are the key properties of (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxypropyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-oxo-(propanoylamino)-λ6-sulfanylidene]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxypropyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-oxo-(propanoylamino)-λ6-sulfanylidene]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide has a molecular weight of 698.37 g/mol, XLogP of 7.91, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxypropyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-oxo-(propanoylamino)-λ6-sulfanylidene]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide is sourced from PubChem (CID 153364393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).