(3S,4S,5R)-5-[hept-6-enoyl-[[(2S)-oxolan-2-yl]methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide

C29H41IN2O8 — CID 6721213

About (3S,4S,5R)-5-[hept-6-enoyl-[[(2S)-oxolan-2-yl]methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide

(3S,4S,5R)-5-[hept-6-enoyl-[[(2S)-oxolan-2-yl]methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 6721213) has the molecular formula C29H41IN2O8 and a molecular weight of 672.56 g/mol. Its IUPAC name is (3S,4S,5R)-5-[hept-6-enoyl-[[(2S)-oxolan-2-yl]methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[hept-6-enoyl-[[(2S)-oxolan-2-yl]methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• PubChem CID: 6721213
• Molecular Formula: C29H41IN2O8
• Molecular Weight: 672.56 g/mol
• Exact Mass: 672.19
• IUPAC Name: (3S,4S,5R)-5-[hept-6-enoyl-[[(2S)-oxolan-2-yl]methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• SMILES: C=CCCCCC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(CO)cc2OC)[C@H]1O
• InChI: InChI=1S/C29H41IN2O8/c1-3-4-5-6-9-26(35)32(17-21-8-7-12-39-21)23-15-20(29(37)31-10-11-33)16-24(27(23)36)40-28-22(30)13-19(18-34)14-25(28)38-2/h3,13-14,16,21,23-24,27,33-34,36H,1,4-12,15,17-18H2,2H3,(H,31,37)/t21-,23+,24-,27-/m0/s1
• InChIKey: WJGIBHUFAPRTOD-DQHZSEARSA-N
• XLogP: 2.46
• TPSA: 137.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.56
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[hept-6-enoyl-[[(2S)-oxolan-2-yl]methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-5-[hept-6-enoyl-[[(2S)-oxolan-2-yl]methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 6721213) is (3S,4S,5R)-5-[hept-6-enoyl-[[(2S)-oxolan-2-yl]methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

What is the SMILES notation for (3S,4S,5R)-5-[hept-6-enoyl-[[(2S)-oxolan-2-yl]methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-5-[hept-6-enoyl-[[(2S)-oxolan-2-yl]methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is C=CCCCCC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(CO)cc2OC)[C@H]1O.

What is the InChIKey of (3S,4S,5R)-5-[hept-6-enoyl-[[(2S)-oxolan-2-yl]methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The InChIKey is WJGIBHUFAPRTOD-DQHZSEARSA-N. The full InChI is InChI=1S/C29H41IN2O8/c1-3-4-5-6-9-26(35)32(17-21-8-7-12-39-21)23-15-20(29(37)31-10-11-33)16-24(27(23)36)40-28-22(30)13-19(18-34)14-25(28)38-2/h3,13-14,16,21,23-24,27,33-34,36H,1,4-12,15,17-18H2,2H3,(H,31,37)/t21-,23+,24-,27-/m0/s1.

What are the key properties of (3S,4S,5R)-5-[hept-6-enoyl-[[(2S)-oxolan-2-yl]methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

(3S,4S,5R)-5-[hept-6-enoyl-[[(2S)-oxolan-2-yl]methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 672.56 g/mol, XLogP of 2.46, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[hept-6-enoyl-[[(2S)-oxolan-2-yl]methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 6721213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).