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

C30H41IN2O7 — CID 6721160

About (3S,4S,5R)-5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-(cyclopropylmethyl)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]-(cyclopropylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 6721160) has the molecular formula C30H41IN2O7 and a molecular weight of 668.57 g/mol. Its IUPAC name is (3S,4S,5R)-5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-(cyclopropylmethyl)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]-(cyclopropylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• PubChem CID: 6721160
• Molecular Formula: C30H41IN2O7
• Molecular Weight: 668.57 g/mol
• Exact Mass: 668.20
• IUPAC Name: (3S,4S,5R)-5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-(cyclopropylmethyl)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(CC2CC2)C(=O)CC2CC3CCC2C3)[C@@H]1O
• InChI: InChI=1S/C30H41IN2O7/c1-39-26-11-19(16-35)10-23(31)29(26)40-25-13-22(30(38)32-6-7-34)12-24(28(25)37)33(15-17-2-3-17)27(36)14-21-9-18-4-5-20(21)8-18/h10-11,13,17-18,20-21,24-25,28,34-35,37H,2-9,12,14-16H2,1H3,(H,32,38)/t18?,20?,21?,24-,25+,28+/m1/s1
• InChIKey: XUAHLGWNEZWFFG-YVNMTABASA-N
• XLogP: 2.77
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.57
LogP ≤ 5	2.77
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]-(cyclopropylmethyl)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]-(cyclopropylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 6721160) is (3S,4S,5R)-5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-(cyclopropylmethyl)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]-(cyclopropylmethyl)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]-(cyclopropylmethyl)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(CC2CC2)C(=O)CC2CC3CCC2C3)[C@@H]1O.

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

The InChIKey is XUAHLGWNEZWFFG-YVNMTABASA-N. The full InChI is InChI=1S/C30H41IN2O7/c1-39-26-11-19(16-35)10-23(31)29(26)40-25-13-22(30(38)32-6-7-34)12-24(28(25)37)33(15-17-2-3-17)27(36)14-21-9-18-4-5-20(21)8-18/h10-11,13,17-18,20-21,24-25,28,34-35,37H,2-9,12,14-16H2,1H3,(H,32,38)/t18?,20?,21?,24-,25+,28+/m1/s1.

What are the key properties of (3S,4S,5R)-5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-(cyclopropylmethyl)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]-(cyclopropylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 668.57 g/mol, XLogP of 2.77, 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]-(cyclopropylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 6721160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).