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

C29H39IN2O7 — CID 6719545

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

(3S,4S,5R)-5-[cycloheptyl(pent-4-enoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 6719545) has the molecular formula C29H39IN2O7 and a molecular weight of 654.54 g/mol. Its IUPAC name is (3S,4S,5R)-5-[cycloheptyl(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-[cycloheptyl(pent-4-enoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• PubChem CID: 6719545
• Molecular Formula: C29H39IN2O7
• Molecular Weight: 654.54 g/mol
• Exact Mass: 654.18
• IUPAC Name: (3S,4S,5R)-5-[cycloheptyl(pent-4-enoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• SMILES: C=CCCC(=O)N(C1CCCCCC1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(C=O)cc2OC)[C@H]1O
• InChI: InChI=1S/C29H39IN2O7/c1-3-4-11-26(35)32(21-9-7-5-6-8-10-21)23-16-20(29(37)31-12-13-33)17-24(27(23)36)39-28-22(30)14-19(18-34)15-25(28)38-2/h3,14-15,17-18,21,23-24,27,33,36H,1,4-13,16H2,2H3,(H,31,37)/t23-,24+,27+/m1/s1
• InChIKey: MVAWMXSJULXITL-DXBVXKBHSA-N
• XLogP: 3.55
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.54
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[cycloheptyl(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-[cycloheptyl(pent-4-enoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 6719545) is (3S,4S,5R)-5-[cycloheptyl(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-[cycloheptyl(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-[cycloheptyl(pent-4-enoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is C=CCCC(=O)N(C1CCCCCC1)[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-[cycloheptyl(pent-4-enoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The InChIKey is MVAWMXSJULXITL-DXBVXKBHSA-N. The full InChI is InChI=1S/C29H39IN2O7/c1-3-4-11-26(35)32(21-9-7-5-6-8-10-21)23-16-20(29(37)31-12-13-33)17-24(27(23)36)39-28-22(30)14-19(18-34)15-25(28)38-2/h3,14-15,17-18,21,23-24,27,33,36H,1,4-13,16H2,2H3,(H,31,37)/t23-,24+,27+/m1/s1.

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

(3S,4S,5R)-5-[cycloheptyl(pent-4-enoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide has a molecular weight of 654.54 g/mol, XLogP of 3.55, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[cycloheptyl(pent-4-enoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 6719545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).