(3S,4S,5R)-5-[cyclopentanecarbonyl(3-methylbutyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide

C28H39IN2O7 — CID 6719251

IUPAC(3S,4S,5R)-5-[cyclopentanecarbonyl(3-methylbutyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
SMILESCOc1cc(C=O)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(CCC(C)C)C(=O)C2CCCC2)[C@@H]1O
InChIInChI=1S/C28H39IN2O7/c1-17(2)8-10-31(28(36)19-6-4-5-7-19)22-14-20(27(35)30-9-11-32)15-23(25(22)34)38-26-21(29)12-18(16-33)13-24(26)37-3/h12-13,15-17,19,22-23,25,32,34H,4-11,14H2,1-3H3,(H,30,35)/t22-,23+,25+/m1/s1
InChIKeyLETIMIMLFQBFFP-CUYJMHBOSA-N
MW642.53 g/mol
LogP3.09
Rot. Bonds12

About (3S,4S,5R)-5-[cyclopentanecarbonyl(3-methylbutyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide

(3S,4S,5R)-5-[cyclopentanecarbonyl(3-methylbutyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 6719251) has the molecular formula C28H39IN2O7 and a molecular weight of 642.53 g/mol. Its IUPAC name is (3S,4S,5R)-5-[cyclopentanecarbonyl(3-methylbutyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3S,4S,5R)-5-[cyclopentanecarbonyl(3-methylbutyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
PubChem CID6719251
Molecular FormulaC28H39IN2O7
Molecular Weight642.53 g/mol
Exact Mass642.18
IUPAC Name(3S,4S,5R)-5-[cyclopentanecarbonyl(3-methylbutyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
SMILESCOc1cc(C=O)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(CCC(C)C)C(=O)C2CCCC2)[C@@H]1O
InChIInChI=1S/C28H39IN2O7/c1-17(2)8-10-31(28(36)19-6-4-5-7-19)22-14-20(27(35)30-9-11-32)15-23(25(22)34)38-26-21(29)12-18(16-33)13-24(26)37-3/h12-13,15-17,19,22-23,25,32,34H,4-11,14H2,1-3H3,(H,30,35)/t22-,23+,25+/m1/s1
InChIKeyLETIMIMLFQBFFP-CUYJMHBOSA-N
XLogP3.09
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.53
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S,5R)-5-[acetyl(3-methylbutyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 6719234
(3S,4S,5R)-5-[cyclopentanecarbonyl(2-morpholin-4-ylethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 6719641
(3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[3-methylbutyl(2-oxobutanoyl)amino]cyclohexene-1-carboxamide
CID 6719262
5-[cyclobutanecarbonyl(2-morpholin-4-ylethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 4525364
(3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[3-methylbutyl(pent-2-enoyl)amino]cyclohexene-1-carboxamide
CID 6719244
5-[cyclopropanecarbonyl(cyclopropylmethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 4609195
5-[dodecanoyl(3-methylbutyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 3434697
5-[cyclobutanecarbonyl-[(2-fluorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 4174033
5-[acetyl(2-methoxyethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 4074338
5-[cyclobutanecarbonyl-[(3,4-dichlorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 5090828
(3S,4S,5R)-5-[cyclohexyl(2-methylpropanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 6719476
(3S,4S,5R)-5-[cyclopropanecarbonyl-[2-(3-methoxyphenyl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 6719939

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-[cyclopentanecarbonyl(3-methylbutyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?
The IUPAC name of (3S,4S,5R)-5-[cyclopentanecarbonyl(3-methylbutyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 6719251) is (3S,4S,5R)-5-[cyclopentanecarbonyl(3-methylbutyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.
What is the SMILES notation for (3S,4S,5R)-5-[cyclopentanecarbonyl(3-methylbutyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?
The canonical SMILES for (3S,4S,5R)-5-[cyclopentanecarbonyl(3-methylbutyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is COc1cc(C=O)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(CCC(C)C)C(=O)C2CCCC2)[C@@H]1O.
What is the InChIKey of (3S,4S,5R)-5-[cyclopentanecarbonyl(3-methylbutyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?
The InChIKey is LETIMIMLFQBFFP-CUYJMHBOSA-N. The full InChI is InChI=1S/C28H39IN2O7/c1-17(2)8-10-31(28(36)19-6-4-5-7-19)22-14-20(27(35)30-9-11-32)15-23(25(22)34)38-26-21(29)12-18(16-33)13-24(26)37-3/h12-13,15-17,19,22-23,25,32,34H,4-11,14H2,1-3H3,(H,30,35)/t22-,23+,25+/m1/s1.
What are the key properties of (3S,4S,5R)-5-[cyclopentanecarbonyl(3-methylbutyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?
(3S,4S,5R)-5-[cyclopentanecarbonyl(3-methylbutyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide has a molecular weight of 642.53 g/mol, XLogP of 3.09, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-5-[cyclopentanecarbonyl(3-methylbutyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 6719251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).