(2R)-2-acetamido-6-[[4-(carboxymethoxy)-5-chloro-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]hexanoic acid

C33H45ClN2O8 — CID 135545956

IUPAC(2R)-2-acetamido-6-[[4-(carboxymethoxy)-5-chloro-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]hexanoic acid
SMILESCC(=O)N[C@H](CCCC/N=C/c1c(C)c(Cl)c(OCC(=O)O)c(C/C=C(C)/C=C/[C@@]2(C)[C@H](C)CCC(=O)[C@@H]2C)c1O)C(=O)O
InChIInChI=1S/C33H45ClN2O8/c1-19(14-15-33(6)20(2)11-13-27(38)22(33)4)10-12-24-30(41)25(21(3)29(34)31(24)44-18-28(39)40)17-35-16-8-7-9-26(32(42)43)36-23(5)37/h10,14-15,17,20,22,26,41H,7-9,11-13,16,18H2,1-6H3,(H,36,37)(H,39,40)(H,42,43)/b15-14+,19-10+,35-17+/t20-,22+,26-,33+/m1/s1
InChIKeyHYSDGKSXBBWSKE-UFCDWUFXSA-N
MW633.18 g/mol
LogP5.68
Rot. Bonds15

About (2R)-2-acetamido-6-[[4-(carboxymethoxy)-5-chloro-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]hexanoic acid

(2R)-2-acetamido-6-[[4-(carboxymethoxy)-5-chloro-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]hexanoic acid (PubChem CID 135545956) has the molecular formula C33H45ClN2O8 and a molecular weight of 633.18 g/mol. Its IUPAC name is (2R)-2-acetamido-6-[[4-(carboxymethoxy)-5-chloro-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]hexanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-6-[[4-(carboxymethoxy)-5-chloro-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]hexanoic acid
PubChem CID135545956
Molecular FormulaC33H45ClN2O8
Molecular Weight633.18 g/mol
Exact Mass632.29
IUPAC Name(2R)-2-acetamido-6-[[4-(carboxymethoxy)-5-chloro-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]hexanoic acid
SMILESCC(=O)N[C@H](CCCC/N=C/c1c(C)c(Cl)c(OCC(=O)O)c(C/C=C(C)/C=C/[C@@]2(C)[C@H](C)CCC(=O)[C@@H]2C)c1O)C(=O)O
InChIInChI=1S/C33H45ClN2O8/c1-19(14-15-33(6)20(2)11-13-27(38)22(33)4)10-12-24-30(41)25(21(3)29(34)31(24)44-18-28(39)40)17-35-16-8-7-9-26(32(42)43)36-23(5)37/h10,14-15,17,20,22,26,41H,7-9,11-13,16,18H2,1-6H3,(H,36,37)(H,39,40)(H,42,43)/b15-14+,19-10+,35-17+/t20-,22+,26-,33+/m1/s1
InChIKeyHYSDGKSXBBWSKE-UFCDWUFXSA-N
XLogP5.68
TPSA162.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.18
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2R)-2-acetamido-6-[[4-(carboxymethoxy)-5-chloro-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-6-[[4-(carboxymethoxy)-5-chloro-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]hexanoic acid?
The IUPAC name of (2R)-2-acetamido-6-[[4-(carboxymethoxy)-5-chloro-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]hexanoic acid (CID 135545956) is (2R)-2-acetamido-6-[[4-(carboxymethoxy)-5-chloro-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]hexanoic acid.
What is the SMILES notation for (2R)-2-acetamido-6-[[4-(carboxymethoxy)-5-chloro-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]hexanoic acid?
The canonical SMILES for (2R)-2-acetamido-6-[[4-(carboxymethoxy)-5-chloro-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]hexanoic acid is CC(=O)N[C@H](CCCC/N=C/c1c(C)c(Cl)c(OCC(=O)O)c(C/C=C(C)/C=C/[C@@]2(C)[C@H](C)CCC(=O)[C@@H]2C)c1O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-6-[[4-(carboxymethoxy)-5-chloro-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]hexanoic acid?
The InChIKey is HYSDGKSXBBWSKE-UFCDWUFXSA-N. The full InChI is InChI=1S/C33H45ClN2O8/c1-19(14-15-33(6)20(2)11-13-27(38)22(33)4)10-12-24-30(41)25(21(3)29(34)31(24)44-18-28(39)40)17-35-16-8-7-9-26(32(42)43)36-23(5)37/h10,14-15,17,20,22,26,41H,7-9,11-13,16,18H2,1-6H3,(H,36,37)(H,39,40)(H,42,43)/b15-14+,19-10+,35-17+/t20-,22+,26-,33+/m1/s1.
What are the key properties of (2R)-2-acetamido-6-[[4-(carboxymethoxy)-5-chloro-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]hexanoic acid?
(2R)-2-acetamido-6-[[4-(carboxymethoxy)-5-chloro-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]hexanoic acid has a molecular weight of 633.18 g/mol, XLogP of 5.68, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-6-[[4-(carboxymethoxy)-5-chloro-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]hexanoic acid is sourced from PubChem (CID 135545956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).