(3S,4S,5R)-5-[(2,4-dichlorophenyl)methyl-pent-2-enoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide

C29H31Cl2IN2O7 — CID 6719874

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

(3S,4S,5R)-5-[(2,4-dichlorophenyl)methyl-pent-2-enoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 6719874) has the molecular formula C29H31Cl2IN2O7 and a molecular weight of 717.38 g/mol. Its IUPAC name is (3S,4S,5R)-5-[(2,4-dichlorophenyl)methyl-pent-2-enoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[(2,4-dichlorophenyl)methyl-pent-2-enoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• PubChem CID: 6719874
• Molecular Formula: C29H31Cl2IN2O7
• Molecular Weight: 717.38 g/mol
• Exact Mass: 716.06
• IUPAC Name: (3S,4S,5R)-5-[(2,4-dichlorophenyl)methyl-pent-2-enoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• SMILES: CCC=CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(C=O)cc2OC)[C@H]1O
• InChI: InChI=1S/C29H31Cl2IN2O7/c1-3-4-5-26(37)34(15-18-6-7-20(30)14-21(18)31)23-12-19(29(39)33-8-9-35)13-24(27(23)38)41-28-22(32)10-17(16-36)11-25(28)40-2/h4-7,10-11,13-14,16,23-24,27,35,38H,3,8-9,12,15H2,1-2H3,(H,33,39)/t23-,24+,27+/m1/s1
• InChIKey: HTJAFLYZMLQZHG-DXBVXKBHSA-N
• XLogP: 4.33
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.38
LogP ≤ 5	4.33
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3S,4S,5R)-5-[(2,4-dichlorophenyl)methyl-pent-2-enoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 6719874) is (3S,4S,5R)-5-[(2,4-dichlorophenyl)methyl-pent-2-enoylamino]-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-[(2,4-dichlorophenyl)methyl-pent-2-enoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-5-[(2,4-dichlorophenyl)methyl-pent-2-enoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is CCC=CC(=O)N(Cc1ccc(Cl)cc1Cl)[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-[(2,4-dichlorophenyl)methyl-pent-2-enoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The InChIKey is HTJAFLYZMLQZHG-DXBVXKBHSA-N. The full InChI is InChI=1S/C29H31Cl2IN2O7/c1-3-4-5-26(37)34(15-18-6-7-20(30)14-21(18)31)23-12-19(29(39)33-8-9-35)13-24(27(23)38)41-28-22(32)10-17(16-36)11-25(28)40-2/h4-7,10-11,13-14,16,23-24,27,35,38H,3,8-9,12,15H2,1-2H3,(H,33,39)/t23-,24+,27+/m1/s1.

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

(3S,4S,5R)-5-[(2,4-dichlorophenyl)methyl-pent-2-enoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide has a molecular weight of 717.38 g/mol, XLogP of 4.33, 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-[(2,4-dichlorophenyl)methyl-pent-2-enoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 6719874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).