2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[3-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid;ethane

C55H84ClFN12O13 — CID 171804654

IUPAC2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[3-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid;ethane
SMILESCC.Cc1cc(F)cc(-c2cnc(NCCNC(=O)CCOCCOCCOCCOCCOCCNC(=O)CNCCN(CCN(CCNCC(=O)O)CC(=O)O)CC(=O)O)c(-c3nc4ccc(Cl)cc4[nH]3)c2N2CCC(N)CC2)c1
InChIInChI=1S/C53H78ClFN12O13.C2H6/c1-37-28-38(30-40(55)29-37)42-32-62-52(50(51(42)67-12-4-41(56)5-13-67)53-63-43-3-2-39(54)31-44(43)64-53)61-8-7-59-45(68)6-18-76-20-22-78-24-26-80-27-25-79-23-21-77-19-11-60-46(69)33-57-9-14-65(35-48(72)73)16-17-66(36-49(74)75)15-10-58-34-47(70)71;1-2/h2-3,28-32,41,57-58H,4-27,33-36,56H2,1H3,(H,59,68)(H,60,69)(H,61,62)(H,63,64)(H,70,71)(H,72,73)(H,74,75);1-2H3
InChIKeyHPLFEDNVIUXPJY-UHFFFAOYSA-N
MW1175.80 g/mol
LogP2.50
Rot. Bonds42

About 2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[3-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid;ethane

2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[3-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid;ethane (PubChem CID 171804654) has the molecular formula C55H84ClFN12O13 and a molecular weight of 1175.80 g/mol. Its IUPAC name is 2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[3-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid;ethane.

Molecular Properties

Compound Name2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[3-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid;ethane
PubChem CID171804654
Molecular FormulaC55H84ClFN12O13
Molecular Weight1175.80 g/mol
Exact Mass1174.60
IUPAC Name2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[3-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid;ethane
SMILESCC.Cc1cc(F)cc(-c2cnc(NCCNC(=O)CCOCCOCCOCCOCCOCCNC(=O)CNCCN(CCN(CCNCC(=O)O)CC(=O)O)CC(=O)O)c(-c3nc4ccc(Cl)cc4[nH]3)c2N2CCC(N)CC2)c1
InChIInChI=1S/C53H78ClFN12O13.C2H6/c1-37-28-38(30-40(55)29-37)42-32-62-52(50(51(42)67-12-4-41(56)5-13-67)53-63-43-3-2-39(54)31-44(43)64-53)61-8-7-59-45(68)6-18-76-20-22-78-24-26-80-27-25-79-23-21-77-19-11-60-46(69)33-57-9-14-65(35-48(72)73)16-17-66(36-49(74)75)15-10-58-34-47(70)71;1-2/h2-3,28-32,41,57-58H,4-27,33-36,56H2,1H3,(H,59,68)(H,60,69)(H,61,62)(H,63,64)(H,70,71)(H,72,73)(H,74,75);1-2H3
InChIKeyHPLFEDNVIUXPJY-UHFFFAOYSA-N
XLogP2.50
TPSA329.65 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds42
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001175.80
LogP ≤ 52.50
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[3-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid;ethane 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-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[3-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid;ethane?
The IUPAC name of 2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[3-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid;ethane (CID 171804654) is 2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[3-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid;ethane.
What is the SMILES notation for 2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[3-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid;ethane?
The canonical SMILES for 2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[3-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid;ethane is CC.Cc1cc(F)cc(-c2cnc(NCCNC(=O)CCOCCOCCOCCOCCOCCNC(=O)CNCCN(CCN(CCNCC(=O)O)CC(=O)O)CC(=O)O)c(-c3nc4ccc(Cl)cc4[nH]3)c2N2CCC(N)CC2)c1.
What is the InChIKey of 2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[3-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid;ethane?
The InChIKey is HPLFEDNVIUXPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H78ClFN12O13.C2H6/c1-37-28-38(30-40(55)29-37)42-32-62-52(50(51(42)67-12-4-41(56)5-13-67)53-63-43-3-2-39(54)31-44(43)64-53)61-8-7-59-45(68)6-18-76-20-22-78-24-26-80-27-25-79-23-21-77-19-11-60-46(69)33-57-9-14-65(35-48(72)73)16-17-66(36-49(74)75)15-10-58-34-47(70)71;1-2/h2-3,28-32,41,57-58H,4-27,33-36,56H2,1H3,(H,59,68)(H,60,69)(H,61,62)(H,63,64)(H,70,71)(H,72,73)(H,74,75);1-2H3.
What are the key properties of 2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[3-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid;ethane?
2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[3-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid;ethane has a molecular weight of 1175.80 g/mol, XLogP of 2.50, 42 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[3-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid;ethane is sourced from PubChem (CID 171804654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).