2-[(1R,13R,14R,16R,17S,18S)-17-(2-aminoethyl)-13-benzyl-14-[(Z)-5-cyclohexylpent-2-enyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]acetic acid

C40H55NO2S2 — CID 163063071

IUPAC2-[(1R,13R,14R,16R,17S,18S)-17-(2-aminoethyl)-13-benzyl-14-[(Z)-5-cyclohexylpent-2-enyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]acetic acid
SMILESNCC[C@@H]1[C@@H](CC(=O)O)[C@H]2C=C[C@H]1CC(C/C=C\CCC1CCCCC1)[C@@H](Cc1ccccc1)CSSCc1ccccc1C2
InChIInChI=1S/C40H55NO2S2/c41-23-22-38-34-20-21-35(39(38)27-40(42)43)25-32-18-10-11-19-36(32)28-44-45-29-37(24-31-15-7-2-8-16-31)33(26-34)17-9-3-6-14-30-12-4-1-5-13-30/h2-3,7-11,15-16,18-21,30,33-35,37-39H,1,4-6,12-14,17,22-29,41H2,(H,42,43)/b9-3-/t33?,34-,35-,37-,38-,39-/m0/s1
InChIKeyXMIDDVAVRMYXNM-UICWAEEWSA-N
MW646.02 g/mol
LogP10.15
Rot. Bonds11

About 2-[(1R,13R,14R,16R,17S,18S)-17-(2-aminoethyl)-13-benzyl-14-[(Z)-5-cyclohexylpent-2-enyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]acetic acid

2-[(1R,13R,14R,16R,17S,18S)-17-(2-aminoethyl)-13-benzyl-14-[(Z)-5-cyclohexylpent-2-enyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]acetic acid (PubChem CID 163063071) has the molecular formula C40H55NO2S2 and a molecular weight of 646.02 g/mol. Its IUPAC name is 2-[(1R,13R,14R,16R,17S,18S)-17-(2-aminoethyl)-13-benzyl-14-[(Z)-5-cyclohexylpent-2-enyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,13R,14R,16R,17S,18S)-17-(2-aminoethyl)-13-benzyl-14-[(Z)-5-cyclohexylpent-2-enyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]acetic acid
PubChem CID163063071
Molecular FormulaC40H55NO2S2
Molecular Weight646.02 g/mol
Exact Mass645.37
IUPAC Name2-[(1R,13R,14R,16R,17S,18S)-17-(2-aminoethyl)-13-benzyl-14-[(Z)-5-cyclohexylpent-2-enyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]acetic acid
SMILESNCC[C@@H]1[C@@H](CC(=O)O)[C@H]2C=C[C@H]1CC(C/C=C\CCC1CCCCC1)[C@@H](Cc1ccccc1)CSSCc1ccccc1C2
InChIInChI=1S/C40H55NO2S2/c41-23-22-38-34-20-21-35(39(38)27-40(42)43)25-32-18-10-11-19-36(32)28-44-45-29-37(24-31-15-7-2-8-16-31)33(26-34)17-9-3-6-14-30-12-4-1-5-13-30/h2-3,7-11,15-16,18-21,30,33-35,37-39H,1,4-6,12-14,17,22-29,41H2,(H,42,43)/b9-3-/t33?,34-,35-,37-,38-,39-/m0/s1
InChIKeyXMIDDVAVRMYXNM-UICWAEEWSA-N
XLogP10.15
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.02
LogP ≤ 510.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1R,13R,14R,16R,17S,18S)-17-(2-aminoethyl)-13-benzyl-14-[(Z)-5-cyclohexylpent-2-enyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]acetic 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 2-[(1R,13R,14R,16R,17S,18S)-17-(2-aminoethyl)-13-benzyl-14-[(Z)-5-cyclohexylpent-2-enyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]acetic acid?
The IUPAC name of 2-[(1R,13R,14R,16R,17S,18S)-17-(2-aminoethyl)-13-benzyl-14-[(Z)-5-cyclohexylpent-2-enyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]acetic acid (CID 163063071) is 2-[(1R,13R,14R,16R,17S,18S)-17-(2-aminoethyl)-13-benzyl-14-[(Z)-5-cyclohexylpent-2-enyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]acetic acid.
What is the SMILES notation for 2-[(1R,13R,14R,16R,17S,18S)-17-(2-aminoethyl)-13-benzyl-14-[(Z)-5-cyclohexylpent-2-enyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]acetic acid?
The canonical SMILES for 2-[(1R,13R,14R,16R,17S,18S)-17-(2-aminoethyl)-13-benzyl-14-[(Z)-5-cyclohexylpent-2-enyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]acetic acid is NCC[C@@H]1[C@@H](CC(=O)O)[C@H]2C=C[C@H]1CC(C/C=C\CCC1CCCCC1)[C@@H](Cc1ccccc1)CSSCc1ccccc1C2.
What is the InChIKey of 2-[(1R,13R,14R,16R,17S,18S)-17-(2-aminoethyl)-13-benzyl-14-[(Z)-5-cyclohexylpent-2-enyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]acetic acid?
The InChIKey is XMIDDVAVRMYXNM-UICWAEEWSA-N. The full InChI is InChI=1S/C40H55NO2S2/c41-23-22-38-34-20-21-35(39(38)27-40(42)43)25-32-18-10-11-19-36(32)28-44-45-29-37(24-31-15-7-2-8-16-31)33(26-34)17-9-3-6-14-30-12-4-1-5-13-30/h2-3,7-11,15-16,18-21,30,33-35,37-39H,1,4-6,12-14,17,22-29,41H2,(H,42,43)/b9-3-/t33?,34-,35-,37-,38-,39-/m0/s1.
What are the key properties of 2-[(1R,13R,14R,16R,17S,18S)-17-(2-aminoethyl)-13-benzyl-14-[(Z)-5-cyclohexylpent-2-enyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]acetic acid?
2-[(1R,13R,14R,16R,17S,18S)-17-(2-aminoethyl)-13-benzyl-14-[(Z)-5-cyclohexylpent-2-enyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]acetic acid has a molecular weight of 646.02 g/mol, XLogP of 10.15, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,13R,14R,16R,17S,18S)-17-(2-aminoethyl)-13-benzyl-14-[(Z)-5-cyclohexylpent-2-enyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]acetic acid is sourced from PubChem (CID 163063071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).