4-[5-[2-[4-[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-aminoethyl-[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]-(2-amino-2-oxoethyl)amino]ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide

C84H91N21O10 — CID 138618220

IUPAC4-[5-[2-[4-[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-aminoethyl-[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]-(2-amino-2-oxoethyl)amino]ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESC[C@@H](NC(=O)CN(CCN)C(=O)c1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(C(=O)NCCN(C)C)cc6)nc5c4)ccc3[nH]2)cc1)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N(CCNC(=O)c1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(C(=O)NCCN(C)C)cc6)nc5c4)ccc3[nH]2)cc1)CC(N)=O
InChIInChI=1S/C84H91N21O10/c1-47(90-72(107)46-104(37-33-85)84(115)58-23-15-54(16-24-58)76-97-66-32-28-62(44-70(66)101-76)61-27-31-64-68(43-61)99-74(95-64)52-11-19-56(20-12-52)81(112)88-35-39-103(7)8)77(108)91-48(2)78(109)92-49(3)79(110)93-50(4)83(114)105(45-71(86)106)40-36-89-82(113)57-21-13-53(14-22-57)75-96-65-30-26-60(42-69(65)100-75)59-25-29-63-67(41-59)98-73(94-63)51-9-17-55(18-10-51)80(111)87-34-38-102(5)6/h9-32,41-44,47-50H,33-40,45-46,85H2,1-8H3,(H2,86,106)(H,87,111)(H,88,112)(H,89,113)(H,90,107)(H,91,108)(H,92,109)(H,93,110)(H,94,98)(H,95,99)(H,96,100)(H,97,101)/t47-,48-,49-,50-/m1/s1
InChIKeyWIJPGXXLZHNHDV-SGGCHTPCSA-N
MW1554.79 g/mol
LogP5.94
Rot. Bonds33

About 4-[5-[2-[4-[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-aminoethyl-[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]-(2-amino-2-oxoethyl)amino]ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide

4-[5-[2-[4-[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-aminoethyl-[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]-(2-amino-2-oxoethyl)amino]ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 138618220) has the molecular formula C84H91N21O10 and a molecular weight of 1554.79 g/mol. Its IUPAC name is 4-[5-[2-[4-[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-aminoethyl-[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]-(2-amino-2-oxoethyl)amino]ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-[5-[2-[4-[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-aminoethyl-[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]-(2-amino-2-oxoethyl)amino]ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID138618220
Molecular FormulaC84H91N21O10
Molecular Weight1554.79 g/mol
Exact Mass1553.73
IUPAC Name4-[5-[2-[4-[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-aminoethyl-[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]-(2-amino-2-oxoethyl)amino]ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESC[C@@H](NC(=O)CN(CCN)C(=O)c1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(C(=O)NCCN(C)C)cc6)nc5c4)ccc3[nH]2)cc1)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N(CCNC(=O)c1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(C(=O)NCCN(C)C)cc6)nc5c4)ccc3[nH]2)cc1)CC(N)=O
InChIInChI=1S/C84H91N21O10/c1-47(90-72(107)46-104(37-33-85)84(115)58-23-15-54(16-24-58)76-97-66-32-28-62(44-70(66)101-76)61-27-31-64-68(43-61)99-74(95-64)52-11-19-56(20-12-52)81(112)88-35-39-103(7)8)77(108)91-48(2)78(109)92-49(3)79(110)93-50(4)83(114)105(45-71(86)106)40-36-89-82(113)57-21-13-53(14-22-57)75-96-65-30-26-60(42-69(65)100-75)59-25-29-63-67(41-59)98-73(94-63)51-9-17-55(18-10-51)80(111)87-34-38-102(5)6/h9-32,41-44,47-50H,33-40,45-46,85H2,1-8H3,(H2,86,106)(H,87,111)(H,88,112)(H,89,113)(H,90,107)(H,91,108)(H,92,109)(H,93,110)(H,94,98)(H,95,99)(H,96,100)(H,97,101)/t47-,48-,49-,50-/m1/s1
InChIKeyWIJPGXXLZHNHDV-SGGCHTPCSA-N
XLogP5.94
TPSA434.63 Ų
H-Bond Donors13
H-Bond Acceptors17
Rotatable Bonds33
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001554.79
LogP ≤ 55.94
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1017

Analyze 4-[5-[2-[4-[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-aminoethyl-[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]-(2-amino-2-oxoethyl)amino]ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide 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 4-[5-[2-[4-[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-aminoethyl-[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]-(2-amino-2-oxoethyl)amino]ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide?
The IUPAC name of 4-[5-[2-[4-[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-aminoethyl-[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]-(2-amino-2-oxoethyl)amino]ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide (CID 138618220) is 4-[5-[2-[4-[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-aminoethyl-[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]-(2-amino-2-oxoethyl)amino]ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide.
What is the SMILES notation for 4-[5-[2-[4-[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-aminoethyl-[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]-(2-amino-2-oxoethyl)amino]ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for 4-[5-[2-[4-[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-aminoethyl-[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]-(2-amino-2-oxoethyl)amino]ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide is C[C@@H](NC(=O)CN(CCN)C(=O)c1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(C(=O)NCCN(C)C)cc6)nc5c4)ccc3[nH]2)cc1)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N(CCNC(=O)c1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(C(=O)NCCN(C)C)cc6)nc5c4)ccc3[nH]2)cc1)CC(N)=O.
What is the InChIKey of 4-[5-[2-[4-[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-aminoethyl-[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]-(2-amino-2-oxoethyl)amino]ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide?
The InChIKey is WIJPGXXLZHNHDV-SGGCHTPCSA-N. The full InChI is InChI=1S/C84H91N21O10/c1-47(90-72(107)46-104(37-33-85)84(115)58-23-15-54(16-24-58)76-97-66-32-28-62(44-70(66)101-76)61-27-31-64-68(43-61)99-74(95-64)52-11-19-56(20-12-52)81(112)88-35-39-103(7)8)77(108)91-48(2)78(109)92-49(3)79(110)93-50(4)83(114)105(45-71(86)106)40-36-89-82(113)57-21-13-53(14-22-57)75-96-65-30-26-60(42-69(65)100-75)59-25-29-63-67(41-59)98-73(94-63)51-9-17-55(18-10-51)80(111)87-34-38-102(5)6/h9-32,41-44,47-50H,33-40,45-46,85H2,1-8H3,(H2,86,106)(H,87,111)(H,88,112)(H,89,113)(H,90,107)(H,91,108)(H,92,109)(H,93,110)(H,94,98)(H,95,99)(H,96,100)(H,97,101)/t47-,48-,49-,50-/m1/s1.
What are the key properties of 4-[5-[2-[4-[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-aminoethyl-[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]-(2-amino-2-oxoethyl)amino]ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide?
4-[5-[2-[4-[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-aminoethyl-[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]-(2-amino-2-oxoethyl)amino]ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 1554.79 g/mol, XLogP of 5.94, 33 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[4-[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-aminoethyl-[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]-(2-amino-2-oxoethyl)amino]ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 138618220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).