(1R,2R,4R)-2-N-hex-5-enyl-4-[[(5E,7Z)-2-methoxy-8-methyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-9,10-dihydrobenzo[8]annulen-5-yl]oxy]-2-N-methylcyclopentane-1,2-dicarboxamide

C34H45N3O4S — CID 143401502

About (1R,2R,4R)-2-N-hex-5-enyl-4-[[(5E,7Z)-2-methoxy-8-methyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-9,10-dihydrobenzo[8]annulen-5-yl]oxy]-2-N-methylcyclopentane-1,2-dicarboxamide

(1R,2R,4R)-2-N-hex-5-enyl-4-[[(5E,7Z)-2-methoxy-8-methyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-9,10-dihydrobenzo[8]annulen-5-yl]oxy]-2-N-methylcyclopentane-1,2-dicarboxamide (PubChem CID 143401502) has the molecular formula C34H45N3O4S and a molecular weight of 591.82 g/mol. Its IUPAC name is (1R,2R,4R)-2-N-hex-5-enyl-4-[[(5E,7Z)-2-methoxy-8-methyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-9,10-dihydrobenzo[8]annulen-5-yl]oxy]-2-N-methylcyclopentane-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (1R,2R,4R)-2-N-hex-5-enyl-4-[[(5E,7Z)-2-methoxy-8-methyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-9,10-dihydrobenzo[8]annulen-5-yl]oxy]-2-N-methylcyclopentane-1,2-dicarboxamide
• PubChem CID: 143401502
• Molecular Formula: C34H45N3O4S
• Molecular Weight: 591.82 g/mol
• Exact Mass: 591.31
• IUPAC Name: (1R,2R,4R)-2-N-hex-5-enyl-4-[[(5E,7Z)-2-methoxy-8-methyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-9,10-dihydrobenzo[8]annulen-5-yl]oxy]-2-N-methylcyclopentane-1,2-dicarboxamide
• SMILES: C=CCCCCN(C)C(=O)[C@@H]1C[C@H](O/C2=C/C(c3nc(C(C)C)cs3)=C(/C)CCc3cc(OC)ccc32)C[C@H]1C(N)=O
• InChI: InChI=1S/C34H45N3O4S/c1-7-8-9-10-15-37(5)34(39)29-18-25(17-28(29)32(35)38)41-31-19-27(33-36-30(20-42-33)21(2)3)22(4)11-12-23-16-24(40-6)13-14-26(23)31/h7,13-14,16,19-21,25,28-29H,1,8-12,15,17-18H2,2-6H3,(H2,35,38)/b27-22+,31-19+/t25-,28-,29-/m1/s1
• InChIKey: YNEGVQYXTWRXLF-BZEITVIMSA-N
• XLogP: 6.75
• TPSA: 94.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.82
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-2-N-hex-5-enyl-4-[[(5E,7Z)-2-methoxy-8-methyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-9,10-dihydrobenzo[8]annulen-5-yl]oxy]-2-N-methylcyclopentane-1,2-dicarboxamide?

The IUPAC name of (1R,2R,4R)-2-N-hex-5-enyl-4-[[(5E,7Z)-2-methoxy-8-methyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-9,10-dihydrobenzo[8]annulen-5-yl]oxy]-2-N-methylcyclopentane-1,2-dicarboxamide (CID 143401502) is (1R,2R,4R)-2-N-hex-5-enyl-4-[[(5E,7Z)-2-methoxy-8-methyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-9,10-dihydrobenzo[8]annulen-5-yl]oxy]-2-N-methylcyclopentane-1,2-dicarboxamide.

What is the SMILES notation for (1R,2R,4R)-2-N-hex-5-enyl-4-[[(5E,7Z)-2-methoxy-8-methyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-9,10-dihydrobenzo[8]annulen-5-yl]oxy]-2-N-methylcyclopentane-1,2-dicarboxamide?

The canonical SMILES for (1R,2R,4R)-2-N-hex-5-enyl-4-[[(5E,7Z)-2-methoxy-8-methyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-9,10-dihydrobenzo[8]annulen-5-yl]oxy]-2-N-methylcyclopentane-1,2-dicarboxamide is C=CCCCCN(C)C(=O)[C@@H]1C[C@H](O/C2=C/C(c3nc(C(C)C)cs3)=C(/C)CCc3cc(OC)ccc32)C[C@H]1C(N)=O.

What is the InChIKey of (1R,2R,4R)-2-N-hex-5-enyl-4-[[(5E,7Z)-2-methoxy-8-methyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-9,10-dihydrobenzo[8]annulen-5-yl]oxy]-2-N-methylcyclopentane-1,2-dicarboxamide?

The InChIKey is YNEGVQYXTWRXLF-BZEITVIMSA-N. The full InChI is InChI=1S/C34H45N3O4S/c1-7-8-9-10-15-37(5)34(39)29-18-25(17-28(29)32(35)38)41-31-19-27(33-36-30(20-42-33)21(2)3)22(4)11-12-23-16-24(40-6)13-14-26(23)31/h7,13-14,16,19-21,25,28-29H,1,8-12,15,17-18H2,2-6H3,(H2,35,38)/b27-22+,31-19+/t25-,28-,29-/m1/s1.

What are the key properties of (1R,2R,4R)-2-N-hex-5-enyl-4-[[(5E,7Z)-2-methoxy-8-methyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-9,10-dihydrobenzo[8]annulen-5-yl]oxy]-2-N-methylcyclopentane-1,2-dicarboxamide?

(1R,2R,4R)-2-N-hex-5-enyl-4-[[(5E,7Z)-2-methoxy-8-methyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-9,10-dihydrobenzo[8]annulen-5-yl]oxy]-2-N-methylcyclopentane-1,2-dicarboxamide has a molecular weight of 591.82 g/mol, XLogP of 6.75, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,4R)-2-N-hex-5-enyl-4-[[(5E,7Z)-2-methoxy-8-methyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-9,10-dihydrobenzo[8]annulen-5-yl]oxy]-2-N-methylcyclopentane-1,2-dicarboxamide is sourced from PubChem (CID 143401502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).