5-[[(2S)-2-[(E,3R,7S,8R)-7-methyl-8-(methylaminosulfanyl)non-4-en-3-yl]cyclobutyl]methyl]-3-(4-methyl-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde

C36H52N2O2S — CID 174035228

IUPAC5-[[(2S)-2-[(E,3R,7S,8R)-7-methyl-8-(methylaminosulfanyl)non-4-en-3-yl]cyclobutyl]methyl]-3-(4-methyl-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde
SMILESCCCc1cc(C)ccc1C1COc2ccc(C=O)cc2N(CC2CC[C@H]2[C@@H](/C=C/C[C@H](C)[C@@H](C)SNC)CC)C1
InChIInChI=1S/C36H52N2O2S/c1-7-10-30-19-25(3)13-16-34(30)32-22-38(35-20-28(23-39)14-18-36(35)40-24-32)21-31-15-17-33(31)29(8-2)12-9-11-26(4)27(5)41-37-6/h9,12-14,16,18-20,23,26-27,29,31-33,37H,7-8,10-11,15,17,21-22,24H2,1-6H3/b12-9+/t26-,27+,29+,31?,32?,33-/m0/s1
InChIKeyKJTREJVROQUNHS-IVGXWBALSA-N
MW576.89 g/mol
LogP8.63
Rot. Bonds14

About 5-[[(2S)-2-[(E,3R,7S,8R)-7-methyl-8-(methylaminosulfanyl)non-4-en-3-yl]cyclobutyl]methyl]-3-(4-methyl-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde

5-[[(2S)-2-[(E,3R,7S,8R)-7-methyl-8-(methylaminosulfanyl)non-4-en-3-yl]cyclobutyl]methyl]-3-(4-methyl-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde (PubChem CID 174035228) has the molecular formula C36H52N2O2S and a molecular weight of 576.89 g/mol. Its IUPAC name is 5-[[(2S)-2-[(E,3R,7S,8R)-7-methyl-8-(methylaminosulfanyl)non-4-en-3-yl]cyclobutyl]methyl]-3-(4-methyl-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde.

Molecular Properties

Compound Name5-[[(2S)-2-[(E,3R,7S,8R)-7-methyl-8-(methylaminosulfanyl)non-4-en-3-yl]cyclobutyl]methyl]-3-(4-methyl-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde
PubChem CID174035228
Molecular FormulaC36H52N2O2S
Molecular Weight576.89 g/mol
Exact Mass576.37
IUPAC Name5-[[(2S)-2-[(E,3R,7S,8R)-7-methyl-8-(methylaminosulfanyl)non-4-en-3-yl]cyclobutyl]methyl]-3-(4-methyl-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde
SMILESCCCc1cc(C)ccc1C1COc2ccc(C=O)cc2N(CC2CC[C@H]2[C@@H](/C=C/C[C@H](C)[C@@H](C)SNC)CC)C1
InChIInChI=1S/C36H52N2O2S/c1-7-10-30-19-25(3)13-16-34(30)32-22-38(35-20-28(23-39)14-18-36(35)40-24-32)21-31-15-17-33(31)29(8-2)12-9-11-26(4)27(5)41-37-6/h9,12-14,16,18-20,23,26-27,29,31-33,37H,7-8,10-11,15,17,21-22,24H2,1-6H3/b12-9+/t26-,27+,29+,31?,32?,33-/m0/s1
InChIKeyKJTREJVROQUNHS-IVGXWBALSA-N
XLogP8.63
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.89
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-[(E,3R,7S,8R)-7-methyl-8-(methylaminosulfanyl)non-4-en-3-yl]cyclobutyl]methyl]-3-(4-methyl-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde?
The IUPAC name of 5-[[(2S)-2-[(E,3R,7S,8R)-7-methyl-8-(methylaminosulfanyl)non-4-en-3-yl]cyclobutyl]methyl]-3-(4-methyl-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde (CID 174035228) is 5-[[(2S)-2-[(E,3R,7S,8R)-7-methyl-8-(methylaminosulfanyl)non-4-en-3-yl]cyclobutyl]methyl]-3-(4-methyl-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde.
What is the SMILES notation for 5-[[(2S)-2-[(E,3R,7S,8R)-7-methyl-8-(methylaminosulfanyl)non-4-en-3-yl]cyclobutyl]methyl]-3-(4-methyl-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde?
The canonical SMILES for 5-[[(2S)-2-[(E,3R,7S,8R)-7-methyl-8-(methylaminosulfanyl)non-4-en-3-yl]cyclobutyl]methyl]-3-(4-methyl-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde is CCCc1cc(C)ccc1C1COc2ccc(C=O)cc2N(CC2CC[C@H]2[C@@H](/C=C/C[C@H](C)[C@@H](C)SNC)CC)C1.
What is the InChIKey of 5-[[(2S)-2-[(E,3R,7S,8R)-7-methyl-8-(methylaminosulfanyl)non-4-en-3-yl]cyclobutyl]methyl]-3-(4-methyl-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde?
The InChIKey is KJTREJVROQUNHS-IVGXWBALSA-N. The full InChI is InChI=1S/C36H52N2O2S/c1-7-10-30-19-25(3)13-16-34(30)32-22-38(35-20-28(23-39)14-18-36(35)40-24-32)21-31-15-17-33(31)29(8-2)12-9-11-26(4)27(5)41-37-6/h9,12-14,16,18-20,23,26-27,29,31-33,37H,7-8,10-11,15,17,21-22,24H2,1-6H3/b12-9+/t26-,27+,29+,31?,32?,33-/m0/s1.
What are the key properties of 5-[[(2S)-2-[(E,3R,7S,8R)-7-methyl-8-(methylaminosulfanyl)non-4-en-3-yl]cyclobutyl]methyl]-3-(4-methyl-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde?
5-[[(2S)-2-[(E,3R,7S,8R)-7-methyl-8-(methylaminosulfanyl)non-4-en-3-yl]cyclobutyl]methyl]-3-(4-methyl-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde has a molecular weight of 576.89 g/mol, XLogP of 8.63, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-[(E,3R,7S,8R)-7-methyl-8-(methylaminosulfanyl)non-4-en-3-yl]cyclobutyl]methyl]-3-(4-methyl-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde is sourced from PubChem (CID 174035228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).