(2S)-2-[(8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-7-yl]propanal

C35H45ClN2O5S — CID 142443583

About (2S)-2-[(8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-7-yl]propanal

(2S)-2-[(8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-7-yl]propanal (PubChem CID 142443583) has the molecular formula C35H45ClN2O5S and a molecular weight of 641.27 g/mol. Its IUPAC name is (2S)-2-[(8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-7-yl]propanal.

Molecular Properties

• Compound Name: (2S)-2-[(8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-7-yl]propanal
• PubChem CID: 142443583
• Molecular Formula: C35H45ClN2O5S
• Molecular Weight: 641.27 g/mol
• Exact Mass: 640.27
• IUPAC Name: (2S)-2-[(8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-7-yl]propanal
• SMILES: CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(O)(C(C)C=O)/C=C/CC(C)C(C)S(=O)NC3=O
• InChI: InChI=1S/C35H45ClN2O5S/c1-5-7-25-16-29(36)11-12-30(25)28-19-38-18-27-9-13-31(27)35(41,23(3)20-39)15-6-8-22(2)24(4)44(42)37-34(40)26-10-14-33(43-21-28)32(38)17-26/h6,10-12,14-17,20,22-24,27-28,31,41H,5,7-9,13,18-19,21H2,1-4H3,(H,37,40)/b15-6+
• InChIKey: DRINDELFDFGTNF-GIDUJCDVSA-N
• XLogP: 6.25
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.27
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-7-yl]propanal?

The IUPAC name of (2S)-2-[(8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-7-yl]propanal (CID 142443583) is (2S)-2-[(8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-7-yl]propanal.

What is the SMILES notation for (2S)-2-[(8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-7-yl]propanal?

The canonical SMILES for (2S)-2-[(8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-7-yl]propanal is CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(O)(C(C)C=O)/C=C/CC(C)C(C)S(=O)NC3=O.

What is the InChIKey of (2S)-2-[(8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-7-yl]propanal?

The InChIKey is DRINDELFDFGTNF-GIDUJCDVSA-N. The full InChI is InChI=1S/C35H45ClN2O5S/c1-5-7-25-16-29(36)11-12-30(25)28-19-38-18-27-9-13-31(27)35(41,23(3)20-39)15-6-8-22(2)24(4)44(42)37-34(40)26-10-14-33(43-21-28)32(38)17-26/h6,10-12,14-17,20,22-24,27-28,31,41H,5,7-9,13,18-19,21H2,1-4H3,(H,37,40)/b15-6+.

What are the key properties of (2S)-2-[(8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-7-yl]propanal?

(2S)-2-[(8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-7-yl]propanal has a molecular weight of 641.27 g/mol, XLogP of 6.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-7-yl]propanal is sourced from PubChem (CID 142443583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).