(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

C30H43IN2O8 — CID 6719346

IUPAC(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
SMILESCOc1cc(C=O)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(CCCOC(C)C)C(=O)CC2CCCC2)[C@@H]1O
InChIInChI=1S/C30H43IN2O8/c1-19(2)40-12-6-10-33(27(36)15-20-7-4-5-8-20)24-16-22(30(38)32-9-11-34)17-25(28(24)37)41-29-23(31)13-21(18-35)14-26(29)39-3/h13-14,17-20,24-25,28,34,37H,4-12,15-16H2,1-3H3,(H,32,38)/t24-,25+,28+/m1/s1
InChIKeyPLWNXQLNEJQLOM-QQNWGBJXSA-N
MW686.58 g/mol
LogP3.25
Rot. Bonds15

About (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

(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 (PubChem CID 6719346) has the molecular formula C30H43IN2O8 and a molecular weight of 686.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6719346
Molecular FormulaC30H43IN2O8
Molecular Weight686.58 g/mol
Exact Mass686.21
IUPAC Name(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
SMILESCOc1cc(C=O)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(CCCOC(C)C)C(=O)CC2CCCC2)[C@@H]1O
InChIInChI=1S/C30H43IN2O8/c1-19(2)40-12-6-10-33(27(36)15-20-7-4-5-8-20)24-16-22(30(38)32-9-11-34)17-25(28(24)37)41-29-23(31)13-21(18-35)14-26(29)39-3/h13-14,17-20,24-25,28,34,37H,4-12,15-16H2,1-3H3,(H,32,38)/t24-,25+,28+/m1/s1
InChIKeyPLWNXQLNEJQLOM-QQNWGBJXSA-N
XLogP3.25
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.58
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-ethoxypropyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 6719316
(3S,4S,5R)-5-[(2-cyclopentylacetyl)-(cyclopropylmethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 6719376
(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
5-[3-cyclopentylpropanoyl(3-ethoxypropyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 4095220
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
(3S,4S,5R)-5-[(2-cyclopentylacetyl)-(2,2,2-trifluoroethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 6719196
(3S,4S,5R)-5-[1-adamantylmethyl-(2-cyclopentylacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 6719616
(3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-methoxyethyl(propanoyl)amino]cyclohexene-1-carboxamide
CID 6719205
5-[acetyl(2-methoxyethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 4074338
5-[cyclohexylmethyl-(2-methoxyacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 4676362
5-[(2-cyclopentylacetyl)-(2-methoxyethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
CID 4189799
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(C=O)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(CCCOC(C)C)C(=O)CC2CCCC2)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is PLWNXQLNEJQLOM-QQNWGBJXSA-N. The full InChI is InChI=1S/C30H43IN2O8/c1-19(2)40-12-6-10-33(27(36)15-20-7-4-5-8-20)24-16-22(30(38)32-9-11-34)17-25(28(24)37)41-29-23(31)13-21(18-35)14-26(29)39-3/h13-14,17-20,24-25,28,34,37H,4-12,15-16H2,1-3H3,(H,32,38)/t24-,25+,28+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 686.58 g/mol, XLogP of 3.25, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6719346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).