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

C84H91N21O10 — CID 138618320

IUPACN-[2-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[2-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]ethyl]-4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide
SMILESC[C@@H](NC(=O)CNCCNC(=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(91-72(107)45-86-33-34-87-80(111)55-17-9-51(10-18-55)73-95-63-29-25-59(41-67(63)99-73)60-26-30-64-68(42-60)100-74(96-64)52-11-19-56(20-12-52)81(112)88-35-38-103(5)6)77(108)92-48(2)78(109)93-49(3)79(110)94-50(4)84(115)105(46-71(85)106)40-37-90-83(114)58-23-15-54(16-24-58)76-98-66-32-28-62(44-70(66)102-76)61-27-31-65-69(43-61)101-75(97-65)53-13-21-57(22-14-53)82(113)89-36-39-104(7)8/h9-32,41-44,47-50,86H,33-40,45-46H2,1-8H3,(H2,85,106)(H,87,111)(H,88,112)(H,89,113)(H,90,114)(H,91,107)(H,92,108)(H,93,109)(H,94,110)(H,95,99)(H,96,100)(H,97,101)(H,98,102)/t47-,48-,49-,50-/m1/s1
InChIKeyTUFWUDHBZHBTRQ-SGGCHTPCSA-N
MW1554.79 g/mol
LogP5.86
Rot. Bonds34

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

N-[2-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[2-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]ethyl]-4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide (PubChem CID 138618320) has the molecular formula C84H91N21O10 and a molecular weight of 1554.79 g/mol. Its IUPAC name is N-[2-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[2-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]ethyl]-4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[2-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[2-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]ethyl]-4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide
PubChem CID138618320
Molecular FormulaC84H91N21O10
Molecular Weight1554.79 g/mol
Exact Mass1553.73
IUPAC NameN-[2-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[2-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]ethyl]-4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide
SMILESC[C@@H](NC(=O)CNCCNC(=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(91-72(107)45-86-33-34-87-80(111)55-17-9-51(10-18-55)73-95-63-29-25-59(41-67(63)99-73)60-26-30-64-68(42-60)100-74(96-64)52-11-19-56(20-12-52)81(112)88-35-38-103(5)6)77(108)92-48(2)78(109)93-49(3)79(110)94-50(4)84(115)105(46-71(85)106)40-37-90-83(114)58-23-15-54(16-24-58)76-98-66-32-28-62(44-70(66)102-76)61-27-31-65-69(43-61)101-75(97-65)53-13-21-57(22-14-53)82(113)89-36-39-104(7)8/h9-32,41-44,47-50,86H,33-40,45-46H2,1-8H3,(H2,85,106)(H,87,111)(H,88,112)(H,89,113)(H,90,114)(H,91,107)(H,92,108)(H,93,109)(H,94,110)(H,95,99)(H,96,100)(H,97,101)(H,98,102)/t47-,48-,49-,50-/m1/s1
InChIKeyTUFWUDHBZHBTRQ-SGGCHTPCSA-N
XLogP5.86
TPSA429.43 Ų
H-Bond Donors14
H-Bond Acceptors17
Rotatable Bonds34
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001554.79
LogP ≤ 55.86
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze N-[2-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[2-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]ethyl]-4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[2-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]ethyl]-4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide?
The IUPAC name of N-[2-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[2-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]ethyl]-4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide (CID 138618320) is N-[2-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[2-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]ethyl]-4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide.
What is the SMILES notation for N-[2-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[2-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]ethyl]-4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide?
The canonical SMILES for N-[2-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[2-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]ethyl]-4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide is C[C@@H](NC(=O)CNCCNC(=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 N-[2-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[2-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]ethyl]-4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide?
The InChIKey is TUFWUDHBZHBTRQ-SGGCHTPCSA-N. The full InChI is InChI=1S/C84H91N21O10/c1-47(91-72(107)45-86-33-34-87-80(111)55-17-9-51(10-18-55)73-95-63-29-25-59(41-67(63)99-73)60-26-30-64-68(42-60)100-74(96-64)52-11-19-56(20-12-52)81(112)88-35-38-103(5)6)77(108)92-48(2)78(109)93-49(3)79(110)94-50(4)84(115)105(46-71(85)106)40-37-90-83(114)58-23-15-54(16-24-58)76-98-66-32-28-62(44-70(66)102-76)61-27-31-65-69(43-61)101-75(97-65)53-13-21-57(22-14-53)82(113)89-36-39-104(7)8/h9-32,41-44,47-50,86H,33-40,45-46H2,1-8H3,(H2,85,106)(H,87,111)(H,88,112)(H,89,113)(H,90,114)(H,91,107)(H,92,108)(H,93,109)(H,94,110)(H,95,99)(H,96,100)(H,97,101)(H,98,102)/t47-,48-,49-,50-/m1/s1.
What are the key properties of N-[2-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[2-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]ethyl]-4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide?
N-[2-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[2-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]ethyl]-4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide has a molecular weight of 1554.79 g/mol, XLogP of 5.86, 34 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[2-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]ethyl]-4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide is sourced from PubChem (CID 138618320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).