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

C24H33IN2O5 — CID 6717600

IUPAC(3S,4S,5R)-5-[butanoyl(cyclopentyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
SMILESCCCC(=O)N(C1CCCC1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O
InChIInChI=1S/C24H33IN2O5/c1-2-7-22(29)27(17-8-3-4-9-17)19-14-16(24(31)26-12-13-28)15-21(23(19)30)32-20-11-6-5-10-18(20)25/h5-6,10-11,15,17,19,21,23,28,30H,2-4,7-9,12-14H2,1H3,(H,26,31)/t19-,21+,23+/m1/s1
InChIKeyFAHPKWKCDFGVQA-NWSQWKLXSA-N
MW556.44 g/mol
LogP2.78
Rot. Bonds9

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

(3S,4S,5R)-5-[butanoyl(cyclopentyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (PubChem CID 6717600) has the molecular formula C24H33IN2O5 and a molecular weight of 556.44 g/mol. Its IUPAC name is (3S,4S,5R)-5-[butanoyl(cyclopentyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3S,4S,5R)-5-[butanoyl(cyclopentyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
PubChem CID6717600
Molecular FormulaC24H33IN2O5
Molecular Weight556.44 g/mol
Exact Mass556.14
IUPAC Name(3S,4S,5R)-5-[butanoyl(cyclopentyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
SMILESCCCC(=O)N(C1CCCC1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O
InChIInChI=1S/C24H33IN2O5/c1-2-7-22(29)27(17-8-3-4-9-17)19-14-16(24(31)26-12-13-28)15-21(23(19)30)32-20-11-6-5-10-18(20)25/h5-6,10-11,15,17,19,21,23,28,30H,2-4,7-9,12-14H2,1H3,(H,26,31)/t19-,21+,23+/m1/s1
InChIKeyFAHPKWKCDFGVQA-NWSQWKLXSA-N
XLogP2.78
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.44
LogP ≤ 52.78
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-[cycloheptyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 3620140
5-[cycloheptyl(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 4091095
(3S,4S,5R)-5-[cyclohexyl(3-cyclopentylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717707
5-[cycloheptyl(pent-4-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 3508818
(3S,4S,5R)-5-[cyclopentyl-(2-cyclopentylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717618
(3S,4S,5R)-5-[cycloheptyl(3-methylbutanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717749
(3S,4S,5R)-5-[cyclobutanecarbonyl(cycloheptyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717762
N-cyclopentyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide
CID 6717619
5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-cycloheptylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 3613581
(3S,4S,5R)-5-[cyclopentyl(pentanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 6719389
N-cyclopentyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide
CID 6717621
(3S,4S,5R)-5-[cyclopropylmethyl(dodecanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717580

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-[butanoyl(cyclopentyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The IUPAC name of (3S,4S,5R)-5-[butanoyl(cyclopentyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (CID 6717600) is (3S,4S,5R)-5-[butanoyl(cyclopentyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.
What is the SMILES notation for (3S,4S,5R)-5-[butanoyl(cyclopentyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The canonical SMILES for (3S,4S,5R)-5-[butanoyl(cyclopentyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is CCCC(=O)N(C1CCCC1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O.
What is the InChIKey of (3S,4S,5R)-5-[butanoyl(cyclopentyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The InChIKey is FAHPKWKCDFGVQA-NWSQWKLXSA-N. The full InChI is InChI=1S/C24H33IN2O5/c1-2-7-22(29)27(17-8-3-4-9-17)19-14-16(24(31)26-12-13-28)15-21(23(19)30)32-20-11-6-5-10-18(20)25/h5-6,10-11,15,17,19,21,23,28,30H,2-4,7-9,12-14H2,1H3,(H,26,31)/t19-,21+,23+/m1/s1.
What are the key properties of (3S,4S,5R)-5-[butanoyl(cyclopentyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
(3S,4S,5R)-5-[butanoyl(cyclopentyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide has a molecular weight of 556.44 g/mol, XLogP of 2.78, 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-[butanoyl(cyclopentyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is sourced from PubChem (CID 6717600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).