(3S,4S,5R)-5-[acetyl(1-adamantylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide

C28H37IN2O5 — CID 6717806

IUPAC(3S,4S,5R)-5-[acetyl(1-adamantylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
SMILESCC(=O)N(CC12CC3CC(CC(C3)C1)C2)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O
InChIInChI=1S/C28H37IN2O5/c1-17(33)31(16-28-13-18-8-19(14-28)10-20(9-18)15-28)23-11-21(27(35)30-6-7-32)12-25(26(23)34)36-24-5-3-2-4-22(24)29/h2-5,12,18-20,23,25-26,32,34H,6-11,13-16H2,1H3,(H,30,35)/t18?,19?,20?,23-,25+,26+,28?/m1/s1
InChIKeyAQVXOSJXWUUSKT-FJZIGPRFSA-N
MW608.52 g/mol
LogP3.27
Rot. Bonds8

About (3S,4S,5R)-5-[acetyl(1-adamantylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide

(3S,4S,5R)-5-[acetyl(1-adamantylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (PubChem CID 6717806) has the molecular formula C28H37IN2O5 and a molecular weight of 608.52 g/mol. Its IUPAC name is (3S,4S,5R)-5-[acetyl(1-adamantylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3S,4S,5R)-5-[acetyl(1-adamantylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
PubChem CID6717806
Molecular FormulaC28H37IN2O5
Molecular Weight608.52 g/mol
Exact Mass608.17
IUPAC Name(3S,4S,5R)-5-[acetyl(1-adamantylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
SMILESCC(=O)N(CC12CC3CC(CC(C3)C1)C2)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O
InChIInChI=1S/C28H37IN2O5/c1-17(33)31(16-28-13-18-8-19(14-28)10-20(9-18)15-28)23-11-21(27(35)30-6-7-32)12-25(26(23)34)36-24-5-3-2-4-22(24)29/h2-5,12,18-20,23,25-26,32,34H,6-11,13-16H2,1H3,(H,30,35)/t18?,19?,20?,23-,25+,26+,28?/m1/s1
InChIKeyAQVXOSJXWUUSKT-FJZIGPRFSA-N
XLogP3.27
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.52
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S,5R)-5-[1-adamantylmethyl(propanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717807
5-[1-adamantylmethyl(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 4127417
(3S,4S,5R)-5-[1-adamantylmethyl(cyclopentanecarbonyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717823
N-(1-adamantylmethyl)-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide
CID 5096494
(3S,4S,5R)-5-[acetyl(3-methylbutyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717446
5-[acetyl(oxolan-2-ylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 5056176
(3S,4S,5R)-5-[cyclopentanecarbonyl(cyclopropylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717583
5-[cyclopropylmethyl(2-methylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 3270235
5-[cyclobutanecarbonyl-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 4171831
5-[cyclopropylmethyl(5-oxohexanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 4676359
5-[cyclobutanecarbonyl(cyclohexylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 3403977
(3S,4S,5R)-5-[benzyl-(2-phenylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717923

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-[acetyl(1-adamantylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The IUPAC name of (3S,4S,5R)-5-[acetyl(1-adamantylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (CID 6717806) is (3S,4S,5R)-5-[acetyl(1-adamantylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.
What is the SMILES notation for (3S,4S,5R)-5-[acetyl(1-adamantylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The canonical SMILES for (3S,4S,5R)-5-[acetyl(1-adamantylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is CC(=O)N(CC12CC3CC(CC(C3)C1)C2)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O.
What is the InChIKey of (3S,4S,5R)-5-[acetyl(1-adamantylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The InChIKey is AQVXOSJXWUUSKT-FJZIGPRFSA-N. The full InChI is InChI=1S/C28H37IN2O5/c1-17(33)31(16-28-13-18-8-19(14-28)10-20(9-18)15-28)23-11-21(27(35)30-6-7-32)12-25(26(23)34)36-24-5-3-2-4-22(24)29/h2-5,12,18-20,23,25-26,32,34H,6-11,13-16H2,1H3,(H,30,35)/t18?,19?,20?,23-,25+,26+,28?/m1/s1.
What are the key properties of (3S,4S,5R)-5-[acetyl(1-adamantylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
(3S,4S,5R)-5-[acetyl(1-adamantylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide has a molecular weight of 608.52 g/mol, XLogP of 3.27, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-5-[acetyl(1-adamantylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is sourced from PubChem (CID 6717806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).