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

C27H39IN2O5 — CID 6717749

IUPAC(3S,4S,5R)-5-[cycloheptyl(3-methylbutanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
SMILESCC(C)CC(=O)N(C1CCCCCC1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O
InChIInChI=1S/C27H39IN2O5/c1-18(2)15-25(32)30(20-9-5-3-4-6-10-20)22-16-19(27(34)29-13-14-31)17-24(26(22)33)35-23-12-8-7-11-21(23)28/h7-8,11-12,17-18,20,22,24,26,31,33H,3-6,9-10,13-16H2,1-2H3,(H,29,34)/t22-,24+,26+/m1/s1
InChIKeyVLDGRCGNOMPIMZ-CWDLOFLHSA-N
MW598.52 g/mol
LogP3.80
Rot. Bonds9

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

(3S,4S,5R)-5-[cycloheptyl(3-methylbutanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (PubChem CID 6717749) has the molecular formula C27H39IN2O5 and a molecular weight of 598.52 g/mol. Its IUPAC name is (3S,4S,5R)-5-[cycloheptyl(3-methylbutanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3S,4S,5R)-5-[cycloheptyl(3-methylbutanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
PubChem CID6717749
Molecular FormulaC27H39IN2O5
Molecular Weight598.52 g/mol
Exact Mass598.19
IUPAC Name(3S,4S,5R)-5-[cycloheptyl(3-methylbutanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
SMILESCC(C)CC(=O)N(C1CCCCCC1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O
InChIInChI=1S/C27H39IN2O5/c1-18(2)15-25(32)30(20-9-5-3-4-6-10-20)22-16-19(27(34)29-13-14-31)17-24(26(22)33)35-23-12-8-7-11-21(23)28/h7-8,11-12,17-18,20,22,24,26,31,33H,3-6,9-10,13-16H2,1-2H3,(H,29,34)/t22-,24+,26+/m1/s1
InChIKeyVLDGRCGNOMPIMZ-CWDLOFLHSA-N
XLogP3.80
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.52
LogP ≤ 53.80
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(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 4091095
(3S,4S,5R)-5-[butanoyl(cyclopentyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717600
(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-[cyclohexyl(3-cyclopentylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717707
(3S,4S,5R)-5-[cyclobutanecarbonyl(cycloheptyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717762
5-[cycloheptyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 3620140
5-[cycloheptyl(pent-4-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 3508818
5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-cycloheptylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 3613581
N-cyclopentyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide
CID 6717619
(3S,4S,5R)-5-[acetyl(3-methylbutyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717446
4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-(3-methylbutanoyl)amino]cyclohexene-1-carboxamide
CID 5108957
N-cycloheptyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide
CID 6717772

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-[cycloheptyl(3-methylbutanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The IUPAC name of (3S,4S,5R)-5-[cycloheptyl(3-methylbutanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (CID 6717749) is (3S,4S,5R)-5-[cycloheptyl(3-methylbutanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.
What is the SMILES notation for (3S,4S,5R)-5-[cycloheptyl(3-methylbutanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The canonical SMILES for (3S,4S,5R)-5-[cycloheptyl(3-methylbutanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is CC(C)CC(=O)N(C1CCCCCC1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O.
What is the InChIKey of (3S,4S,5R)-5-[cycloheptyl(3-methylbutanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The InChIKey is VLDGRCGNOMPIMZ-CWDLOFLHSA-N. The full InChI is InChI=1S/C27H39IN2O5/c1-18(2)15-25(32)30(20-9-5-3-4-6-10-20)22-16-19(27(34)29-13-14-31)17-24(26(22)33)35-23-12-8-7-11-21(23)28/h7-8,11-12,17-18,20,22,24,26,31,33H,3-6,9-10,13-16H2,1-2H3,(H,29,34)/t22-,24+,26+/m1/s1.
What are the key properties of (3S,4S,5R)-5-[cycloheptyl(3-methylbutanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
(3S,4S,5R)-5-[cycloheptyl(3-methylbutanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide has a molecular weight of 598.52 g/mol, XLogP of 3.80, 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-[cycloheptyl(3-methylbutanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is sourced from PubChem (CID 6717749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).