(3S,4S,5R)-5-[furan-3-ylmethyl(pent-4-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide

C27H33IN2O8 — CID 6721452

About (3S,4S,5R)-5-[furan-3-ylmethyl(pent-4-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide

(3S,4S,5R)-5-[furan-3-ylmethyl(pent-4-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 6721452) has the molecular formula C27H33IN2O8 and a molecular weight of 640.47 g/mol. Its IUPAC name is (3S,4S,5R)-5-[furan-3-ylmethyl(pent-4-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[furan-3-ylmethyl(pent-4-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• PubChem CID: 6721452
• Molecular Formula: C27H33IN2O8
• Molecular Weight: 640.47 g/mol
• Exact Mass: 640.13
• IUPAC Name: (3S,4S,5R)-5-[furan-3-ylmethyl(pent-4-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• SMILES: C=CCCC(=O)N(Cc1ccoc1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(CO)cc2OC)[C@H]1O
• InChI: InChI=1S/C27H33IN2O8/c1-3-4-5-24(33)30(14-17-6-9-37-16-17)21-12-19(27(35)29-7-8-31)13-22(25(21)34)38-26-20(28)10-18(15-32)11-23(26)36-2/h3,6,9-11,13,16,21-22,25,31-32,34H,1,4-5,7-8,12,14-15H2,2H3,(H,29,35)/t21-,22+,25+/m1/s1
• InChIKey: JONRIVNMUSHJPF-SLSDLSHTSA-N
• XLogP: 2.30
• TPSA: 141.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.47
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[furan-3-ylmethyl(pent-4-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-5-[furan-3-ylmethyl(pent-4-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 6721452) is (3S,4S,5R)-5-[furan-3-ylmethyl(pent-4-enoyl)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-[furan-3-ylmethyl(pent-4-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-5-[furan-3-ylmethyl(pent-4-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is C=CCCC(=O)N(Cc1ccoc1)[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-[furan-3-ylmethyl(pent-4-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The InChIKey is JONRIVNMUSHJPF-SLSDLSHTSA-N. The full InChI is InChI=1S/C27H33IN2O8/c1-3-4-5-24(33)30(14-17-6-9-37-16-17)21-12-19(27(35)29-7-8-31)13-22(25(21)34)38-26-20(28)10-18(15-32)11-23(26)36-2/h3,6,9-11,13,16,21-22,25,31-32,34H,1,4-5,7-8,12,14-15H2,2H3,(H,29,35)/t21-,22+,25+/m1/s1.

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

(3S,4S,5R)-5-[furan-3-ylmethyl(pent-4-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 640.47 g/mol, XLogP of 2.30, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[furan-3-ylmethyl(pent-4-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 6721452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).