3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2S)-2-[(E,2S,6S)-7-[[5-(methoxymethyl)-4-methylfuran-2-carbonyl]amino]sulfanyl-6-methylhept-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide

C40H52ClN3O5S — CID 153364088

About 3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2S)-2-[(E,2S,6S)-7-[[5-(methoxymethyl)-4-methylfuran-2-carbonyl]amino]sulfanyl-6-methylhept-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide

3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2S)-2-[(E,2S,6S)-7-[[5-(methoxymethyl)-4-methylfuran-2-carbonyl]amino]sulfanyl-6-methylhept-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide (PubChem CID 153364088) has the molecular formula C40H52ClN3O5S and a molecular weight of 722.39 g/mol. Its IUPAC name is 3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2S)-2-[(E,2S,6S)-7-[[5-(methoxymethyl)-4-methylfuran-2-carbonyl]amino]sulfanyl-6-methylhept-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide.

Molecular Properties

• Compound Name: 3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2S)-2-[(E,2S,6S)-7-[[5-(methoxymethyl)-4-methylfuran-2-carbonyl]amino]sulfanyl-6-methylhept-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
• PubChem CID: 153364088
• Molecular Formula: C40H52ClN3O5S
• Molecular Weight: 722.39 g/mol
• Exact Mass: 721.33
• IUPAC Name: 3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2S)-2-[(E,2S,6S)-7-[[5-(methoxymethyl)-4-methylfuran-2-carbonyl]amino]sulfanyl-6-methylhept-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
• SMILES: COCc1oc(C(=O)NSC[C@@H](C)C/C=C/[C@H](C)[C@@H]2CC[C@H]2CN2CC(CCCc3cccc(Cl)c3)COc3ccc(C(N)=O)cc32)cc1C
• InChI: InChI=1S/C40H52ClN3O5S/c1-26(25-50-43-40(46)37-18-28(3)38(49-37)24-47-4)8-5-9-27(2)34-16-14-32(34)22-44-21-30(12-6-10-29-11-7-13-33(41)19-29)23-48-36-17-15-31(39(42)45)20-35(36)44/h5,7,9,11,13,15,17-20,26-27,30,32,34H,6,8,10,12,14,16,21-25H2,1-4H3,(H2,42,45)(H,43,46)/b9-5+/t26-,27-,30?,32-,34-/m0/s1
• InChIKey: JHXRGRNMANHNIA-KTLZBEEASA-N
• XLogP: 8.65
• TPSA: 107.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.39
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2S)-2-[(E,2S,6S)-7-[[5-(methoxymethyl)-4-methylfuran-2-carbonyl]amino]sulfanyl-6-methylhept-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide?

The IUPAC name of 3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2S)-2-[(E,2S,6S)-7-[[5-(methoxymethyl)-4-methylfuran-2-carbonyl]amino]sulfanyl-6-methylhept-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide (CID 153364088) is 3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2S)-2-[(E,2S,6S)-7-[[5-(methoxymethyl)-4-methylfuran-2-carbonyl]amino]sulfanyl-6-methylhept-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide.

What is the SMILES notation for 3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2S)-2-[(E,2S,6S)-7-[[5-(methoxymethyl)-4-methylfuran-2-carbonyl]amino]sulfanyl-6-methylhept-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide?

The canonical SMILES for 3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2S)-2-[(E,2S,6S)-7-[[5-(methoxymethyl)-4-methylfuran-2-carbonyl]amino]sulfanyl-6-methylhept-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide is COCc1oc(C(=O)NSC[C@@H](C)C/C=C/[C@H](C)[C@@H]2CC[C@H]2CN2CC(CCCc3cccc(Cl)c3)COc3ccc(C(N)=O)cc32)cc1C.

What is the InChIKey of 3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2S)-2-[(E,2S,6S)-7-[[5-(methoxymethyl)-4-methylfuran-2-carbonyl]amino]sulfanyl-6-methylhept-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide?

The InChIKey is JHXRGRNMANHNIA-KTLZBEEASA-N. The full InChI is InChI=1S/C40H52ClN3O5S/c1-26(25-50-43-40(46)37-18-28(3)38(49-37)24-47-4)8-5-9-27(2)34-16-14-32(34)22-44-21-30(12-6-10-29-11-7-13-33(41)19-29)23-48-36-17-15-31(39(42)45)20-35(36)44/h5,7,9,11,13,15,17-20,26-27,30,32,34H,6,8,10,12,14,16,21-25H2,1-4H3,(H2,42,45)(H,43,46)/b9-5+/t26-,27-,30?,32-,34-/m0/s1.

What are the key properties of 3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2S)-2-[(E,2S,6S)-7-[[5-(methoxymethyl)-4-methylfuran-2-carbonyl]amino]sulfanyl-6-methylhept-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide?

3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2S)-2-[(E,2S,6S)-7-[[5-(methoxymethyl)-4-methylfuran-2-carbonyl]amino]sulfanyl-6-methylhept-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide has a molecular weight of 722.39 g/mol, XLogP of 8.65, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2S)-2-[(E,2S,6S)-7-[[5-(methoxymethyl)-4-methylfuran-2-carbonyl]amino]sulfanyl-6-methylhept-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide is sourced from PubChem (CID 153364088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).