N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-(3-propan-2-yloxypropyl)oxolane-3-carboxamide

C28H39IN2O9 — CID 6719348

IUPACN-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-(3-propan-2-yloxypropyl)oxolane-3-carboxamide
SMILESCOc1cc(C=O)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(CCCOC(C)C)C(=O)C2CCOC2)[C@@H]1O
InChIInChI=1S/C28H39IN2O9/c1-17(2)39-9-4-7-31(28(36)19-5-10-38-16-19)22-13-20(27(35)30-6-8-32)14-23(25(22)34)40-26-21(29)11-18(15-33)12-24(26)37-3/h11-12,14-15,17,19,22-23,25,32,34H,4-10,13,16H2,1-3H3,(H,30,35)/t19?,22-,23+,25+/m1/s1
InChIKeyIHIDHGHCVKYPST-JYJNSPSNSA-N
MW674.53 g/mol
LogP1.71
Rot. Bonds14

About N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-(3-propan-2-yloxypropyl)oxolane-3-carboxamide

N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-(3-propan-2-yloxypropyl)oxolane-3-carboxamide (PubChem CID 6719348) has the molecular formula C28H39IN2O9 and a molecular weight of 674.53 g/mol. Its IUPAC name is N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-(3-propan-2-yloxypropyl)oxolane-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-(3-propan-2-yloxypropyl)oxolane-3-carboxamide
PubChem CID6719348
Molecular FormulaC28H39IN2O9
Molecular Weight674.53 g/mol
Exact Mass674.17
IUPAC NameN-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-(3-propan-2-yloxypropyl)oxolane-3-carboxamide
SMILESCOc1cc(C=O)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(CCCOC(C)C)C(=O)C2CCOC2)[C@@H]1O
InChIInChI=1S/C28H39IN2O9/c1-17(2)39-9-4-7-31(28(36)19-5-10-38-16-19)22-13-20(27(35)30-6-8-32)14-23(25(22)34)40-26-21(29)11-18(15-33)12-24(26)37-3/h11-12,14-15,17,19,22-23,25,32,34H,4-10,13,16H2,1-3H3,(H,30,35)/t19?,22-,23+,25+/m1/s1
InChIKeyIHIDHGHCVKYPST-JYJNSPSNSA-N
XLogP1.71
TPSA143.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.53
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S,5R)-5-[(2-cyclopentylacetyl)-(3-propan-2-yloxypropyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 6719346
N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(3-propan-2-yloxypropyl)oxolane-3-carboxamide
CID 6717560
(3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[pent-2-enoyl(3-propan-2-yloxypropyl)amino]cyclohexene-1-carboxamide
CID 6719334
(3S,4S,5R)-5-[cyclopentanecarbonyl(3-propan-2-yloxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
CID 6721128
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)-5-[cyclopentanecarbonyl(3-methylbutyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 6719251
(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
5-[acetyl(2-methoxyethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 4074338
(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
5-[cyclopropanecarbonyl(cyclopropylmethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 4609195
N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-hexyloxolane-2-carboxamide
CID 6719282
N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-(2-morpholin-4-ylethyl)oxolane-3-carboxamide
CID 5072169

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-(3-propan-2-yloxypropyl)oxolane-3-carboxamide?
The IUPAC name of N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-(3-propan-2-yloxypropyl)oxolane-3-carboxamide (CID 6719348) is N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-(3-propan-2-yloxypropyl)oxolane-3-carboxamide.
What is the SMILES notation for N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-(3-propan-2-yloxypropyl)oxolane-3-carboxamide?
The canonical SMILES for N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-(3-propan-2-yloxypropyl)oxolane-3-carboxamide is COc1cc(C=O)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(CCCOC(C)C)C(=O)C2CCOC2)[C@@H]1O.
What is the InChIKey of N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-(3-propan-2-yloxypropyl)oxolane-3-carboxamide?
The InChIKey is IHIDHGHCVKYPST-JYJNSPSNSA-N. The full InChI is InChI=1S/C28H39IN2O9/c1-17(2)39-9-4-7-31(28(36)19-5-10-38-16-19)22-13-20(27(35)30-6-8-32)14-23(25(22)34)40-26-21(29)11-18(15-33)12-24(26)37-3/h11-12,14-15,17,19,22-23,25,32,34H,4-10,13,16H2,1-3H3,(H,30,35)/t19?,22-,23+,25+/m1/s1.
What are the key properties of N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-(3-propan-2-yloxypropyl)oxolane-3-carboxamide?
N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-(3-propan-2-yloxypropyl)oxolane-3-carboxamide has a molecular weight of 674.53 g/mol, XLogP of 1.71, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-(3-propan-2-yloxypropyl)oxolane-3-carboxamide is sourced from PubChem (CID 6719348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).