(3S,4S,5R)-5-[1,3-benzodioxol-5-ylmethyl(pent-4-enoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide

C30H33IN2O9 — CID 6719905

About (3S,4S,5R)-5-[1,3-benzodioxol-5-ylmethyl(pent-4-enoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide

(3S,4S,5R)-5-[1,3-benzodioxol-5-ylmethyl(pent-4-enoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 6719905) has the molecular formula C30H33IN2O9 and a molecular weight of 692.50 g/mol. Its IUPAC name is (3S,4S,5R)-5-[1,3-benzodioxol-5-ylmethyl(pent-4-enoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[1,3-benzodioxol-5-ylmethyl(pent-4-enoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• PubChem CID: 6719905
• Molecular Formula: C30H33IN2O9
• Molecular Weight: 692.50 g/mol
• Exact Mass: 692.12
• IUPAC Name: (3S,4S,5R)-5-[1,3-benzodioxol-5-ylmethyl(pent-4-enoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• SMILES: C=CCCC(=O)N(Cc1ccc2c(c1)OCO2)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(C=O)cc2OC)[C@H]1O
• InChI: InChI=1S/C30H33IN2O9/c1-3-4-5-27(36)33(15-18-6-7-23-24(11-18)41-17-40-23)22-13-20(30(38)32-8-9-34)14-25(28(22)37)42-29-21(31)10-19(16-35)12-26(29)39-2/h3,6-7,10-12,14,16,22,25,28,34,37H,1,4-5,8-9,13,15,17H2,2H3,(H,32,38)/t22-,25+,28+/m1/s1
• InChIKey: FFXNKQTUYNFVBE-ATILKMQGSA-N
• XLogP: 2.75
• TPSA: 143.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.50
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-[1,3-benzodioxol-5-ylmethyl(pent-4-enoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-5-[1,3-benzodioxol-5-ylmethyl(pent-4-enoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 6719905) is (3S,4S,5R)-5-[1,3-benzodioxol-5-ylmethyl(pent-4-enoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

What is the SMILES notation for (3S,4S,5R)-5-[1,3-benzodioxol-5-ylmethyl(pent-4-enoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-5-[1,3-benzodioxol-5-ylmethyl(pent-4-enoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is C=CCCC(=O)N(Cc1ccc2c(c1)OCO2)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(C=O)cc2OC)[C@H]1O.

What is the InChIKey of (3S,4S,5R)-5-[1,3-benzodioxol-5-ylmethyl(pent-4-enoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The InChIKey is FFXNKQTUYNFVBE-ATILKMQGSA-N. The full InChI is InChI=1S/C30H33IN2O9/c1-3-4-5-27(36)33(15-18-6-7-23-24(11-18)41-17-40-23)22-13-20(30(38)32-8-9-34)14-25(28(22)37)42-29-21(31)10-19(16-35)12-26(29)39-2/h3,6-7,10-12,14,16,22,25,28,34,37H,1,4-5,8-9,13,15,17H2,2H3,(H,32,38)/t22-,25+,28+/m1/s1.

What are the key properties of (3S,4S,5R)-5-[1,3-benzodioxol-5-ylmethyl(pent-4-enoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

(3S,4S,5R)-5-[1,3-benzodioxol-5-ylmethyl(pent-4-enoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide has a molecular weight of 692.50 g/mol, XLogP of 2.75, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[1,3-benzodioxol-5-ylmethyl(pent-4-enoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 6719905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).