(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-[[(2R)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide

C32H47IN2O7 — CID 6717676

About (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-[[(2R)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide

(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-[[(2R)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide (PubChem CID 6717676) has the molecular formula C32H47IN2O7 and a molecular weight of 698.64 g/mol. Its IUPAC name is (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-[[(2R)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-[[(2R)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide
• PubChem CID: 6717676
• Molecular Formula: C32H47IN2O7
• Molecular Weight: 698.64 g/mol
• Exact Mass: 698.24
• IUPAC Name: (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-[[(2R)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide
• SMILES: CC(C)[C@H]1CC[C@H](C)C[C@@H]1OCC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O
• InChI: InChI=1S/C32H47IN2O7/c1-20(2)24-11-10-21(3)15-28(24)41-19-30(37)35(18-23-7-6-14-40-23)26-16-22(32(39)34-12-13-36)17-29(31(26)38)42-27-9-5-4-8-25(27)33/h4-5,8-9,17,20-21,23-24,26,28-29,31,36,38H,6-7,10-16,18-19H2,1-3H3,(H,34,39)/t21-,23+,24+,26+,28-,29-,31-/m0/s1
• InChIKey: JTCMHUWKUAESNJ-VXTLXLGNSA-N
• XLogP: 3.69
• TPSA: 117.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.64
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-[[(2R)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-[[(2R)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide (CID 6717676) is (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-[[(2R)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide.

What is the SMILES notation for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-[[(2R)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-[[(2R)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide is CC(C)[C@H]1CC[C@H](C)C[C@@H]1OCC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O.

What is the InChIKey of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-[[(2R)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide?

The InChIKey is JTCMHUWKUAESNJ-VXTLXLGNSA-N. The full InChI is InChI=1S/C32H47IN2O7/c1-20(2)24-11-10-21(3)15-28(24)41-19-30(37)35(18-23-7-6-14-40-23)26-16-22(32(39)34-12-13-36)17-29(31(26)38)42-27-9-5-4-8-25(27)33/h4-5,8-9,17,20-21,23-24,26,28-29,31,36,38H,6-7,10-16,18-19H2,1-3H3,(H,34,39)/t21-,23+,24+,26+,28-,29-,31-/m0/s1.

What are the key properties of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-[[(2R)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide?

(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-[[(2R)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide has a molecular weight of 698.64 g/mol, XLogP of 3.69, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-[[(2R)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide is sourced from PubChem (CID 6717676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).