(3S,4S,5R)-5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-(cyclohexylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide

C33H47IN2O7 — CID 6721310

About (3S,4S,5R)-5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-(cyclohexylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide

(3S,4S,5R)-5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-(cyclohexylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 6721310) has the molecular formula C33H47IN2O7 and a molecular weight of 710.65 g/mol. Its IUPAC name is (3S,4S,5R)-5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-(cyclohexylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-(cyclohexylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• PubChem CID: 6721310
• Molecular Formula: C33H47IN2O7
• Molecular Weight: 710.65 g/mol
• Exact Mass: 710.24
• IUPAC Name: (3S,4S,5R)-5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-(cyclohexylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• SMILES: COc1cc(CO)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(CC2CCCCC2)C(=O)CC2CC3CCC2C3)[C@@H]1O
• InChI: InChI=1S/C33H47IN2O7/c1-42-29-14-22(19-38)13-26(34)32(29)43-28-16-25(33(41)35-9-10-37)15-27(31(28)40)36(18-20-5-3-2-4-6-20)30(39)17-24-12-21-7-8-23(24)11-21/h13-14,16,20-21,23-24,27-28,31,37-38,40H,2-12,15,17-19H2,1H3,(H,35,41)/t21?,23?,24?,27-,28+,31+/m1/s1
• InChIKey: FLZQLOMQARPXQG-JAFJADJESA-N
• XLogP: 3.94
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.65
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	4
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)-5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-(cyclohexylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-(cyclohexylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 6721310) is (3S,4S,5R)-5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-(cyclohexylmethyl)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-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-(cyclohexylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-(cyclohexylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is COc1cc(CO)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(CC2CCCCC2)C(=O)CC2CC3CCC2C3)[C@@H]1O.

What is the InChIKey of (3S,4S,5R)-5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-(cyclohexylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The InChIKey is FLZQLOMQARPXQG-JAFJADJESA-N. The full InChI is InChI=1S/C33H47IN2O7/c1-42-29-14-22(19-38)13-26(34)32(29)43-28-16-25(33(41)35-9-10-37)15-27(31(28)40)36(18-20-5-3-2-4-6-20)30(39)17-24-12-21-7-8-23(24)11-21/h13-14,16,20-21,23-24,27-28,31,37-38,40H,2-12,15,17-19H2,1H3,(H,35,41)/t21?,23?,24?,27-,28+,31+/m1/s1.

What are the key properties of (3S,4S,5R)-5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-(cyclohexylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

(3S,4S,5R)-5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-(cyclohexylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 710.65 g/mol, XLogP of 3.94, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-(cyclohexylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 6721310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).