(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

C35H51IN2O7 — CID 6719577

IUPAC(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
SMILESCCCCCCCC(=O)N(C[C@@H]1CC[C@H]2C[C@@H]1C2(C)C)[C@@H]1CC(C(=O)NCCO)=CC(Oc2c(I)cc(C=O)cc2OC)[C@H]1O
InChIInChI=1S/C35H51IN2O7/c1-5-6-7-8-9-10-31(41)38(20-23-11-12-25-19-26(23)35(25,2)3)28-17-24(34(43)37-13-14-39)18-29(32(28)42)45-33-27(36)15-22(21-40)16-30(33)44-4/h15-16,18,21,23,25-26,28-29,32,39,42H,5-14,17,19-20H2,1-4H3,(H,37,43)/t23-,25-,26-,28+,29?,32-/m0/s1
InChIKeyWKGUQABRPFCBKN-SCSGQDKMSA-N
MW738.70 g/mol
LogP5.29
Rot. Bonds16

About (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

(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 (PubChem CID 6719577) has the molecular formula C35H51IN2O7 and a molecular weight of 738.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6719577
Molecular FormulaC35H51IN2O7
Molecular Weight738.70 g/mol
Exact Mass738.27
IUPAC Name(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
SMILESCCCCCCCC(=O)N(C[C@@H]1CC[C@H]2C[C@@H]1C2(C)C)[C@@H]1CC(C(=O)NCCO)=CC(Oc2c(I)cc(C=O)cc2OC)[C@H]1O
InChIInChI=1S/C35H51IN2O7/c1-5-6-7-8-9-10-31(41)38(20-23-11-12-25-19-26(23)35(25,2)3)28-17-24(34(43)37-13-14-39)18-29(32(28)42)45-33-27(36)15-22(21-40)16-30(33)44-4/h15-16,18,21,23,25-26,28-29,32,39,42H,5-14,17,19-20H2,1-4H3,(H,37,43)/t23-,25-,26-,28+,29?,32-/m0/s1
InChIKeyWKGUQABRPFCBKN-SCSGQDKMSA-N
XLogP5.29
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.70
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

Analyze (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 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)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-5-[hexyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 6719277
(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
(3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[octanoyl-[[(2R)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide
CID 6719457
5-[dodecanoyl(3-methylbutyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 3434697
N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide
CID 3251456
(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
(3S,4S,5R)-5-[cyclopentyl(pentanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 6719389
5-[(2-fluorophenyl)methyl-pentanoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 3631290
(3S,4S,5R)-5-[butanoyl(2,2,2-trifluoroethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 6719178
(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-[3-methoxypropanoyl-[[(2S)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide
CID 6719420

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-octanoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCC(=O)N(C[C@@H]1CC[C@H]2C[C@@H]1C2(C)C)[C@@H]1CC(C(=O)NCCO)=CC(Oc2c(I)cc(C=O)cc2OC)[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-octanoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?
The InChIKey is WKGUQABRPFCBKN-SCSGQDKMSA-N. The full InChI is InChI=1S/C35H51IN2O7/c1-5-6-7-8-9-10-31(41)38(20-23-11-12-25-19-26(23)35(25,2)3)28-17-24(34(43)37-13-14-39)18-29(32(28)42)45-33-27(36)15-22(21-40)16-30(33)44-4/h15-16,18,21,23,25-26,28-29,32,39,42H,5-14,17,19-20H2,1-4H3,(H,37,43)/t23-,25-,26-,28+,29?,32-/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-octanoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?
(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 has a molecular weight of 738.70 g/mol, XLogP of 5.29, 16 rotatable bonds, 3 hydrogen bond donors, and 7 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-octanoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 6719577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).