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

C29H39IN2O5 — CID 6717807

IUPAC(3S,4S,5R)-5-[1-adamantylmethyl(propanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
SMILESCCC(=O)N(CC12CC3CC(CC(C3)C1)C2)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O
InChIInChI=1S/C29H39IN2O5/c1-2-26(34)32(17-29-14-18-9-19(15-29)11-20(10-18)16-29)23-12-21(28(36)31-7-8-33)13-25(27(23)35)37-24-6-4-3-5-22(24)30/h3-6,13,18-20,23,25,27,33,35H,2,7-12,14-17H2,1H3,(H,31,36)/t18?,19?,20?,23-,25+,27+,29?/m1/s1
InChIKeyCOKCONSSJXBAES-KNLQPKOCSA-N
MW622.54 g/mol
LogP3.66
Rot. Bonds9

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

(3S,4S,5R)-5-[1-adamantylmethyl(propanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (PubChem CID 6717807) has the molecular formula C29H39IN2O5 and a molecular weight of 622.54 g/mol. Its IUPAC name is (3S,4S,5R)-5-[1-adamantylmethyl(propanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3S,4S,5R)-5-[1-adamantylmethyl(propanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
PubChem CID6717807
Molecular FormulaC29H39IN2O5
Molecular Weight622.54 g/mol
Exact Mass622.19
IUPAC Name(3S,4S,5R)-5-[1-adamantylmethyl(propanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
SMILESCCC(=O)N(CC12CC3CC(CC(C3)C1)C2)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O
InChIInChI=1S/C29H39IN2O5/c1-2-26(34)32(17-29-14-18-9-19(15-29)11-20(10-18)16-29)23-12-21(28(36)31-7-8-33)13-25(27(23)35)37-24-6-4-3-5-22(24)30/h3-6,13,18-20,23,25,27,33,35H,2,7-12,14-17H2,1H3,(H,31,36)/t18?,19?,20?,23-,25+,27+,29?/m1/s1
InChIKeyCOKCONSSJXBAES-KNLQPKOCSA-N
XLogP3.66
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.54
LogP ≤ 53.66
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

5-[1-adamantylmethyl(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 4127417
(3S,4S,5R)-5-[acetyl(1-adamantylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717806
(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
4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[oxolan-2-ylmethyl(propanoyl)amino]cyclohexene-1-carboxamide
CID 5019524
(3S,4S,5R)-5-[benzyl-(2-phenylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717923
5-[1-adamantylmethyl-(2-ethoxyacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 4294983
(3S,4S,5R)-5-[(2-ethoxyacetyl)-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717933
(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[pentanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide
CID 6717391
(3S,4S,5R)-5-[acetyl(3-methylbutyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717446
(3S,4S,5R)-5-[cyclohexylmethyl-(2-ethoxyacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717723
5-[3-ethoxypropyl(pentanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 5082343

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-[1-adamantylmethyl(propanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The IUPAC name of (3S,4S,5R)-5-[1-adamantylmethyl(propanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (CID 6717807) is (3S,4S,5R)-5-[1-adamantylmethyl(propanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.
What is the SMILES notation for (3S,4S,5R)-5-[1-adamantylmethyl(propanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The canonical SMILES for (3S,4S,5R)-5-[1-adamantylmethyl(propanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is CCC(=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-[1-adamantylmethyl(propanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The InChIKey is COKCONSSJXBAES-KNLQPKOCSA-N. The full InChI is InChI=1S/C29H39IN2O5/c1-2-26(34)32(17-29-14-18-9-19(15-29)11-20(10-18)16-29)23-12-21(28(36)31-7-8-33)13-25(27(23)35)37-24-6-4-3-5-22(24)30/h3-6,13,18-20,23,25,27,33,35H,2,7-12,14-17H2,1H3,(H,31,36)/t18?,19?,20?,23-,25+,27+,29?/m1/s1.
What are the key properties of (3S,4S,5R)-5-[1-adamantylmethyl(propanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
(3S,4S,5R)-5-[1-adamantylmethyl(propanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide has a molecular weight of 622.54 g/mol, XLogP of 3.66, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-5-[1-adamantylmethyl(propanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is sourced from PubChem (CID 6717807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).