(2R,3S)-3-hydroxy-2-[[6-hydroxy-5-[(E)-3-methyl-5-[(1R,2S)-1,2,3-trimethylcyclohex-3-en-1-yl]pent-2-enyl]-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]butanoic acid

C25H35NO6 — CID 71519008

IUPAC(2R,3S)-3-hydroxy-2-[[6-hydroxy-5-[(E)-3-methyl-5-[(1R,2S)-1,2,3-trimethylcyclohex-3-en-1-yl]pent-2-enyl]-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]butanoic acid
SMILESCC1=CCC[C@](C)(CC/C(C)=C/CC2=C(O)C(N[C@@H](C(=O)O)[C@H](C)O)=CC(=O)C2=O)[C@@H]1C
InChIInChI=1S/C25H35NO6/c1-14(10-12-25(5)11-6-7-15(2)16(25)3)8-9-18-22(29)19(13-20(28)23(18)30)26-21(17(4)27)24(31)32/h7-8,13,16-17,21,26-27,29H,6,9-12H2,1-5H3,(H,31,32)/b14-8+/t16-,17+,21-,25-/m1/s1
InChIKeyZGTMGVUGHSGLKM-GYAOZCJBSA-N
MW445.56 g/mol
LogP3.76
Rot. Bonds9

About (2R,3S)-3-hydroxy-2-[[6-hydroxy-5-[(E)-3-methyl-5-[(1R,2S)-1,2,3-trimethylcyclohex-3-en-1-yl]pent-2-enyl]-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]butanoic acid

(2R,3S)-3-hydroxy-2-[[6-hydroxy-5-[(E)-3-methyl-5-[(1R,2S)-1,2,3-trimethylcyclohex-3-en-1-yl]pent-2-enyl]-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]butanoic acid (PubChem CID 71519008) has the molecular formula C25H35NO6 and a molecular weight of 445.56 g/mol. Its IUPAC name is (2R,3S)-3-hydroxy-2-[[6-hydroxy-5-[(E)-3-methyl-5-[(1R,2S)-1,2,3-trimethylcyclohex-3-en-1-yl]pent-2-enyl]-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]butanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-hydroxy-2-[[6-hydroxy-5-[(E)-3-methyl-5-[(1R,2S)-1,2,3-trimethylcyclohex-3-en-1-yl]pent-2-enyl]-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]butanoic acid
PubChem CID71519008
Molecular FormulaC25H35NO6
Molecular Weight445.56 g/mol
Exact Mass445.25
IUPAC Name(2R,3S)-3-hydroxy-2-[[6-hydroxy-5-[(E)-3-methyl-5-[(1R,2S)-1,2,3-trimethylcyclohex-3-en-1-yl]pent-2-enyl]-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]butanoic acid
SMILESCC1=CCC[C@](C)(CC/C(C)=C/CC2=C(O)C(N[C@@H](C(=O)O)[C@H](C)O)=CC(=O)C2=O)[C@@H]1C
InChIInChI=1S/C25H35NO6/c1-14(10-12-25(5)11-6-7-15(2)16(25)3)8-9-18-22(29)19(13-20(28)23(18)30)26-21(17(4)27)24(31)32/h7-8,13,16-17,21,26-27,29H,6,9-12H2,1-5H3,(H,31,32)/b14-8+/t16-,17+,21-,25-/m1/s1
InChIKeyZGTMGVUGHSGLKM-GYAOZCJBSA-N
XLogP3.76
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,3S)-3-hydroxy-2-[[6-hydroxy-5-[(E)-3-methyl-5-[(1R,2S)-1,2,3-trimethylcyclohex-3-en-1-yl]pent-2-enyl]-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]butanoic 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,3S)-3-hydroxy-2-[[6-hydroxy-5-[(E)-3-methyl-5-[(1R,2S)-1,2,3-trimethylcyclohex-3-en-1-yl]pent-2-enyl]-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]butanoic acid?
The IUPAC name of (2R,3S)-3-hydroxy-2-[[6-hydroxy-5-[(E)-3-methyl-5-[(1R,2S)-1,2,3-trimethylcyclohex-3-en-1-yl]pent-2-enyl]-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]butanoic acid (CID 71519008) is (2R,3S)-3-hydroxy-2-[[6-hydroxy-5-[(E)-3-methyl-5-[(1R,2S)-1,2,3-trimethylcyclohex-3-en-1-yl]pent-2-enyl]-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]butanoic acid.
What is the SMILES notation for (2R,3S)-3-hydroxy-2-[[6-hydroxy-5-[(E)-3-methyl-5-[(1R,2S)-1,2,3-trimethylcyclohex-3-en-1-yl]pent-2-enyl]-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]butanoic acid?
The canonical SMILES for (2R,3S)-3-hydroxy-2-[[6-hydroxy-5-[(E)-3-methyl-5-[(1R,2S)-1,2,3-trimethylcyclohex-3-en-1-yl]pent-2-enyl]-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]butanoic acid is CC1=CCC[C@](C)(CC/C(C)=C/CC2=C(O)C(N[C@@H](C(=O)O)[C@H](C)O)=CC(=O)C2=O)[C@@H]1C.
What is the InChIKey of (2R,3S)-3-hydroxy-2-[[6-hydroxy-5-[(E)-3-methyl-5-[(1R,2S)-1,2,3-trimethylcyclohex-3-en-1-yl]pent-2-enyl]-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]butanoic acid?
The InChIKey is ZGTMGVUGHSGLKM-GYAOZCJBSA-N. The full InChI is InChI=1S/C25H35NO6/c1-14(10-12-25(5)11-6-7-15(2)16(25)3)8-9-18-22(29)19(13-20(28)23(18)30)26-21(17(4)27)24(31)32/h7-8,13,16-17,21,26-27,29H,6,9-12H2,1-5H3,(H,31,32)/b14-8+/t16-,17+,21-,25-/m1/s1.
What are the key properties of (2R,3S)-3-hydroxy-2-[[6-hydroxy-5-[(E)-3-methyl-5-[(1R,2S)-1,2,3-trimethylcyclohex-3-en-1-yl]pent-2-enyl]-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]butanoic acid?
(2R,3S)-3-hydroxy-2-[[6-hydroxy-5-[(E)-3-methyl-5-[(1R,2S)-1,2,3-trimethylcyclohex-3-en-1-yl]pent-2-enyl]-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]butanoic acid has a molecular weight of 445.56 g/mol, XLogP of 3.76, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-hydroxy-2-[[6-hydroxy-5-[(E)-3-methyl-5-[(1R,2S)-1,2,3-trimethylcyclohex-3-en-1-yl]pent-2-enyl]-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]butanoic acid is sourced from PubChem (CID 71519008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).