(3S,4S,5R)-5-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-(5-oxohexanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide

C33H47IN2O8 — CID 6721380

IUPAC(3S,4S,5R)-5-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-(5-oxohexanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
SMILESCOc1cc(CO)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(C[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)C(=O)CCCC(C)=O)[C@@H]1O
InChIInChI=1S/C33H47IN2O8/c1-19(39)6-5-7-29(40)36(17-21-8-9-23-16-24(21)33(23,2)3)26-14-22(32(42)35-10-11-37)15-27(30(26)41)44-31-25(34)12-20(18-38)13-28(31)43-4/h12-13,15,21,23-24,26-27,30,37-38,41H,5-11,14,16-18H2,1-4H3,(H,35,42)/t21-,23-,24-,26+,27-,30-/m0/s1
InChIKeyMLBCUCWVQZRYRF-QLMLKBFCSA-N
MW726.65 g/mol
LogP3.37
Rot. Bonds14

About (3S,4S,5R)-5-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-(5-oxohexanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide

(3S,4S,5R)-5-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-(5-oxohexanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 6721380) has the molecular formula C33H47IN2O8 and a molecular weight of 726.65 g/mol. Its IUPAC name is (3S,4S,5R)-5-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-(5-oxohexanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3S,4S,5R)-5-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-(5-oxohexanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
PubChem CID6721380
Molecular FormulaC33H47IN2O8
Molecular Weight726.65 g/mol
Exact Mass726.24
IUPAC Name(3S,4S,5R)-5-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-(5-oxohexanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
SMILESCOc1cc(CO)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(C[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)C(=O)CCCC(C)=O)[C@@H]1O
InChIInChI=1S/C33H47IN2O8/c1-19(39)6-5-7-29(40)36(17-21-8-9-23-16-24(21)33(23,2)3)26-14-22(32(42)35-10-11-37)15-27(30(26)41)44-31-25(34)12-20(18-38)13-28(31)43-4/h12-13,15,21,23-24,26-27,30,37-38,41H,5-11,14,16-18H2,1-4H3,(H,35,42)/t21-,23-,24-,26+,27-,30-/m0/s1
InChIKeyMLBCUCWVQZRYRF-QLMLKBFCSA-N
XLogP3.37
TPSA145.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.65
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S,4S,5R)-5-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-(5-oxohexanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide with MolForge

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Related Compounds

5-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl-dodecanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
CID 4171280
(3S,4S,5R)-5-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-(2-ethoxyacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
CID 6721358
N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide
CID 5079121
(3S,4S,5R)-5-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-octanoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 6719577
4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-methoxyethyl(5-oxohexanoyl)amino]cyclohexene-1-carboxamide
CID 4602746
4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[5-oxohexanoyl(oxolan-2-ylmethyl)amino]cyclohexene-1-carboxamide
CID 5060142
(3S,4S,5R)-5-[furan-3-ylmethyl(5-oxohexanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
CID 6721470
(3S,4S,5R)-5-[cyclohexylmethyl(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
CID 6721297
(3S,4S,5R)-5-[dodecanoyl(hexyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
CID 6721065
(3S,4S,5R)-5-[cyclopropylmethyl-(2-methoxyacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
CID 6721149
(3S,4S,5R)-5-[3-ethoxypropyl(pentanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
CID 6721086
(3S,4S,5R)-5-[cyclopropylmethyl(pent-4-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
CID 6721152

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-(5-oxohexanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?
The IUPAC name of (3S,4S,5R)-5-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-(5-oxohexanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 6721380) is (3S,4S,5R)-5-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-(5-oxohexanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.
What is the SMILES notation for (3S,4S,5R)-5-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-(5-oxohexanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?
The canonical SMILES for (3S,4S,5R)-5-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-(5-oxohexanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is COc1cc(CO)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(C[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)C(=O)CCCC(C)=O)[C@@H]1O.
What is the InChIKey of (3S,4S,5R)-5-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-(5-oxohexanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?
The InChIKey is MLBCUCWVQZRYRF-QLMLKBFCSA-N. The full InChI is InChI=1S/C33H47IN2O8/c1-19(39)6-5-7-29(40)36(17-21-8-9-23-16-24(21)33(23,2)3)26-14-22(32(42)35-10-11-37)15-27(30(26)41)44-31-25(34)12-20(18-38)13-28(31)43-4/h12-13,15,21,23-24,26-27,30,37-38,41H,5-11,14,16-18H2,1-4H3,(H,35,42)/t21-,23-,24-,26+,27-,30-/m0/s1.
What are the key properties of (3S,4S,5R)-5-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-(5-oxohexanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?
(3S,4S,5R)-5-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-(5-oxohexanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 726.65 g/mol, XLogP of 3.37, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-5-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-(5-oxohexanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 6721380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).