(3S,4S,5R)-5-[benzyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide

C36H49IN2O8 — CID 6721491

IUPAC(3S,4S,5R)-5-[benzyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]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(Cc2ccccc2)C(=O)CO[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)[C@@H]1O
InChIInChI=1S/C36H49IN2O8/c1-22(2)27-11-10-23(3)14-30(27)46-21-33(42)39(19-24-8-6-5-7-9-24)29-17-26(36(44)38-12-13-40)18-31(34(29)43)47-35-28(37)15-25(20-41)16-32(35)45-4/h5-9,15-16,18,22-23,27,29-31,34,40-41,43H,10-14,17,19-21H2,1-4H3,(H,38,44)/t23-,27+,29+,30-,31-,34-/m0/s1
InChIKeyTUHRRNPJONFRSO-DVSXAQPISA-N
MW764.70 g/mol
LogP4.21
Rot. Bonds14

About (3S,4S,5R)-5-[benzyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide

(3S,4S,5R)-5-[benzyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 6721491) has the molecular formula C36H49IN2O8 and a molecular weight of 764.70 g/mol. Its IUPAC name is (3S,4S,5R)-5-[benzyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3S,4S,5R)-5-[benzyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
PubChem CID6721491
Molecular FormulaC36H49IN2O8
Molecular Weight764.70 g/mol
Exact Mass764.25
IUPAC Name(3S,4S,5R)-5-[benzyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]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(Cc2ccccc2)C(=O)CO[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)[C@@H]1O
InChIInChI=1S/C36H49IN2O8/c1-22(2)27-11-10-23(3)14-30(27)46-21-33(42)39(19-24-8-6-5-7-9-24)29-17-26(36(44)38-12-13-40)18-31(34(29)43)47-35-28(37)15-25(20-41)16-32(35)45-4/h5-9,15-16,18,22-23,27,29-31,34,40-41,43H,10-14,17,19-21H2,1-4H3,(H,38,44)/t23-,27+,29+,30-,31-,34-/m0/s1
InChIKeyTUHRRNPJONFRSO-DVSXAQPISA-N
XLogP4.21
TPSA137.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500764.70
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S,5R)-5-[(2-fluorophenyl)methyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 6719734
5-[benzyl-(2-ethoxyacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
CID 3448979
(3S,4S,5R)-5-[benzyl(propanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
CID 6721472
5-[benzyl(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
CID 4127422
(3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-methoxyethyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]cyclohexene-1-carboxamide
CID 6719224
(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]cyclohexene-1-carboxamide
CID 6718186
(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[(4-methylphenyl)methyl-(2-phenylacetyl)amino]cyclohexene-1-carboxamide
CID 6721588
5-[3-ethoxypropyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 4607697
(3S,4S,5R)-5-[benzyl(3-methylbutanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 6719687
(3S,4S,5R)-5-[(2-ethoxyacetyl)-[(4-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
CID 6721538
N-benzyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]oxolane-2-carboxamide
CID 6721489
(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-[[(2R)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide
CID 6717676

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-[benzyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?
The IUPAC name of (3S,4S,5R)-5-[benzyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 6721491) is (3S,4S,5R)-5-[benzyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]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-[benzyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?
The canonical SMILES for (3S,4S,5R)-5-[benzyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]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(Cc2ccccc2)C(=O)CO[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)[C@@H]1O.
What is the InChIKey of (3S,4S,5R)-5-[benzyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?
The InChIKey is TUHRRNPJONFRSO-DVSXAQPISA-N. The full InChI is InChI=1S/C36H49IN2O8/c1-22(2)27-11-10-23(3)14-30(27)46-21-33(42)39(19-24-8-6-5-7-9-24)29-17-26(36(44)38-12-13-40)18-31(34(29)43)47-35-28(37)15-25(20-41)16-32(35)45-4/h5-9,15-16,18,22-23,27,29-31,34,40-41,43H,10-14,17,19-21H2,1-4H3,(H,38,44)/t23-,27+,29+,30-,31-,34-/m0/s1.
What are the key properties of (3S,4S,5R)-5-[benzyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?
(3S,4S,5R)-5-[benzyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 764.70 g/mol, XLogP of 4.21, 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-[benzyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 6721491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).