(4S)-N-[acetamido-[(2S)-2-methylpent-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide

C37H49N3O5S — CID 170225905

About (4S)-N-[acetamido-[(2S)-2-methylpent-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide

(4S)-N-[acetamido-[(2S)-2-methylpent-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (PubChem CID 170225905) has the molecular formula C37H49N3O5S and a molecular weight of 647.88 g/mol. Its IUPAC name is (4S)-N-[acetamido-[(2S)-2-methylpent-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide.

Molecular Properties

• Compound Name: (4S)-N-[acetamido-[(2S)-2-methylpent-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
• PubChem CID: 170225905
• Molecular Formula: C37H49N3O5S
• Molecular Weight: 647.88 g/mol
• Exact Mass: 647.34
• IUPAC Name: (4S)-N-[acetamido-[(2S)-2-methylpent-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
• SMILES: C=CC[C@H](C)CS(=O)(=NC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@H](C=C)OC)C[C@@]1(CCCc3cc(C)ccc31)CO2)NC(C)=O
• InChI: InChI=1S/C37H49N3O5S/c1-7-10-26(4)22-46(43,38-27(5)41)39-36(42)29-14-17-35-33(20-29)40(21-30-13-15-31(30)34(8-2)44-6)23-37(24-45-35)18-9-11-28-19-25(3)12-16-32(28)37/h7-8,12,14,16-17,19-20,26,30-31,34H,1-2,9-11,13,15,18,21-24H2,3-6H3,(H,38,39,41,42,43)/t26-,30-,31+,34-,37-,46?/m0/s1
• InChIKey: HSXROMHLJCNWNP-PPYZJNIQSA-N
• XLogP: 6.57
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.88
LogP ≤ 5	6.57
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)-N-[acetamido-[(2S)-2-methylpent-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

The IUPAC name of (4S)-N-[acetamido-[(2S)-2-methylpent-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (CID 170225905) is (4S)-N-[acetamido-[(2S)-2-methylpent-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide.

What is the SMILES notation for (4S)-N-[acetamido-[(2S)-2-methylpent-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

The canonical SMILES for (4S)-N-[acetamido-[(2S)-2-methylpent-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide is C=CC[C@H](C)CS(=O)(=NC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@H](C=C)OC)C[C@@]1(CCCc3cc(C)ccc31)CO2)NC(C)=O.

What is the InChIKey of (4S)-N-[acetamido-[(2S)-2-methylpent-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

The InChIKey is HSXROMHLJCNWNP-PPYZJNIQSA-N. The full InChI is InChI=1S/C37H49N3O5S/c1-7-10-26(4)22-46(43,38-27(5)41)39-36(42)29-14-17-35-33(20-29)40(21-30-13-15-31(30)34(8-2)44-6)23-37(24-45-35)18-9-11-28-19-25(3)12-16-32(28)37/h7-8,12,14,16-17,19-20,26,30-31,34H,1-2,9-11,13,15,18,21-24H2,3-6H3,(H,38,39,41,42,43)/t26-,30-,31+,34-,37-,46?/m0/s1.

What are the key properties of (4S)-N-[acetamido-[(2S)-2-methylpent-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

(4S)-N-[acetamido-[(2S)-2-methylpent-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide has a molecular weight of 647.88 g/mol, XLogP of 6.57, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-[acetamido-[(2S)-2-methylpent-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide is sourced from PubChem (CID 170225905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).