2-[[4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carbonyl]amino]acetic acid

C29H33Br2ClN4O4 — CID 10212166

IUPAC2-[[4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
InChIInChI=1S/C29H33Br2ClN4O4/c30-21-12-20-2-1-19-13-22(32)14-23(31)26(19)27(28(20)33-15-21)18-5-9-35(10-6-18)24(37)11-17-3-7-36(8-4-17)29(40)34-16-25(38)39/h12-15,17-18,27H,1-11,16H2,(H,34,40)(H,38,39)/t27-/m1/s1
InChIKeySFJJHGCGXLUQLC-HHHXNRCGSA-N
MW696.87 g/mol
LogP5.63
Rot. Bonds5

About 2-[[4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carbonyl]amino]acetic acid

2-[[4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carbonyl]amino]acetic acid (PubChem CID 10212166) has the molecular formula C29H33Br2ClN4O4 and a molecular weight of 696.87 g/mol. Its IUPAC name is 2-[[4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carbonyl]amino]acetic acid
PubChem CID10212166
Molecular FormulaC29H33Br2ClN4O4
Molecular Weight696.87 g/mol
Exact Mass694.06
IUPAC Name2-[[4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
InChIInChI=1S/C29H33Br2ClN4O4/c30-21-12-20-2-1-19-13-22(32)14-23(31)26(19)27(28(20)33-15-21)18-5-9-35(10-6-18)24(37)11-17-3-7-36(8-4-17)29(40)34-16-25(38)39/h12-15,17-18,27H,1-11,16H2,(H,34,40)(H,38,39)/t27-/m1/s1
InChIKeySFJJHGCGXLUQLC-HHHXNRCGSA-N
XLogP5.63
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.87
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carbonyl]amino]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-[[4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carbonyl]amino]acetic acid (CID 10212166) is 2-[[4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carbonyl]amino]acetic acid is O=C(O)CNC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1.
What is the InChIKey of 2-[[4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carbonyl]amino]acetic acid?
The InChIKey is SFJJHGCGXLUQLC-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H33Br2ClN4O4/c30-21-12-20-2-1-19-13-22(32)14-23(31)26(19)27(28(20)33-15-21)18-5-9-35(10-6-18)24(37)11-17-3-7-36(8-4-17)29(40)34-16-25(38)39/h12-15,17-18,27H,1-11,16H2,(H,34,40)(H,38,39)/t27-/m1/s1.
What are the key properties of 2-[[4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carbonyl]amino]acetic acid?
2-[[4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carbonyl]amino]acetic acid has a molecular weight of 696.87 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carbonyl]amino]acetic acid is sourced from PubChem (CID 10212166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).