N-[2-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[2-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]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-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide

C84H93N19O10 — CID 138650100

IUPACN-[2-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[2-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]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-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide
SMILESC[C@@H](NC(=O)CNCCNC(=O)c1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(OCCCN(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(OCCCN(C)C)cc6)nc5c4)ccc3[nH]2)cc1)CC(N)=O
InChIInChI=1S/C84H93N19O10/c1-49(89-74(105)47-86-35-36-87-82(109)57-15-11-53(12-16-57)75-93-65-31-23-59(43-69(65)97-75)61-25-33-67-71(45-61)99-77(95-67)55-19-27-63(28-20-55)112-41-9-38-101(5)6)79(106)90-50(2)80(107)91-51(3)81(108)92-52(4)84(111)103(48-73(85)104)40-37-88-83(110)58-17-13-54(14-18-58)76-94-66-32-24-60(44-70(66)98-76)62-26-34-68-72(46-62)100-78(96-68)56-21-29-64(30-22-56)113-42-10-39-102(7)8/h11-34,43-46,49-52,86H,9-10,35-42,47-48H2,1-8H3,(H2,85,104)(H,87,109)(H,88,110)(H,89,105)(H,90,106)(H,91,107)(H,92,108)(H,93,97)(H,94,98)(H,95,99)(H,96,100)/t49-,50-,51-,52-/m1/s1
InChIKeyJBKXYEKXKJAODS-MELFUQDXSA-N
MW1528.79 g/mol
LogP7.94
Rot. Bonds36

About N-[2-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[2-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]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-[3-(dimethylamino)propoxy]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-[3-(dimethylamino)propoxy]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-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide (PubChem CID 138650100) has the molecular formula C84H93N19O10 and a molecular weight of 1528.79 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-[3-(dimethylamino)propoxy]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-[3-(dimethylamino)propoxy]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-[3-(dimethylamino)propoxy]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-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide
PubChem CID138650100
Molecular FormulaC84H93N19O10
Molecular Weight1528.79 g/mol
Exact Mass1527.74
IUPAC NameN-[2-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[2-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]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-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide
SMILESC[C@@H](NC(=O)CNCCNC(=O)c1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(OCCCN(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(OCCCN(C)C)cc6)nc5c4)ccc3[nH]2)cc1)CC(N)=O
InChIInChI=1S/C84H93N19O10/c1-49(89-74(105)47-86-35-36-87-82(109)57-15-11-53(12-16-57)75-93-65-31-23-59(43-69(65)97-75)61-25-33-67-71(45-61)99-77(95-67)55-19-27-63(28-20-55)112-41-9-38-101(5)6)79(106)90-50(2)80(107)91-51(3)81(108)92-52(4)84(111)103(48-73(85)104)40-37-88-83(110)58-17-13-54(14-18-58)76-94-66-32-24-60(44-70(66)98-76)62-26-34-68-72(46-62)100-78(96-68)56-21-29-64(30-22-56)113-42-10-39-102(7)8/h11-34,43-46,49-52,86H,9-10,35-42,47-48H2,1-8H3,(H2,85,104)(H,87,109)(H,88,110)(H,89,105)(H,90,106)(H,91,107)(H,92,108)(H,93,97)(H,94,98)(H,95,99)(H,96,100)/t49-,50-,51-,52-/m1/s1
InChIKeyJBKXYEKXKJAODS-MELFUQDXSA-N
XLogP7.94
TPSA389.69 Ų
H-Bond Donors12
H-Bond Acceptors17
Rotatable Bonds36
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001528.79
LogP ≤ 57.94
H-Bond Donors ≤ 512
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-[3-(dimethylamino)propoxy]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-[3-(dimethylamino)propoxy]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-[3-(dimethylamino)propoxy]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-[3-(dimethylamino)propoxy]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-[3-(dimethylamino)propoxy]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-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide (CID 138650100) is N-[2-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[2-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]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-[3-(dimethylamino)propoxy]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-[3-(dimethylamino)propoxy]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-[3-(dimethylamino)propoxy]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-[3-(dimethylamino)propoxy]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-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide is C[C@@H](NC(=O)CNCCNC(=O)c1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(OCCCN(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(OCCCN(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-[3-(dimethylamino)propoxy]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-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide?
The InChIKey is JBKXYEKXKJAODS-MELFUQDXSA-N. The full InChI is InChI=1S/C84H93N19O10/c1-49(89-74(105)47-86-35-36-87-82(109)57-15-11-53(12-16-57)75-93-65-31-23-59(43-69(65)97-75)61-25-33-67-71(45-61)99-77(95-67)55-19-27-63(28-20-55)112-41-9-38-101(5)6)79(106)90-50(2)80(107)91-51(3)81(108)92-52(4)84(111)103(48-73(85)104)40-37-88-83(110)58-17-13-54(14-18-58)76-94-66-32-24-60(44-70(66)98-76)62-26-34-68-72(46-62)100-78(96-68)56-21-29-64(30-22-56)113-42-10-39-102(7)8/h11-34,43-46,49-52,86H,9-10,35-42,47-48H2,1-8H3,(H2,85,104)(H,87,109)(H,88,110)(H,89,105)(H,90,106)(H,91,107)(H,92,108)(H,93,97)(H,94,98)(H,95,99)(H,96,100)/t49-,50-,51-,52-/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-[3-(dimethylamino)propoxy]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-[3-(dimethylamino)propoxy]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-[3-(dimethylamino)propoxy]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-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide has a molecular weight of 1528.79 g/mol, XLogP of 7.94, 36 rotatable bonds, 12 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-[3-(dimethylamino)propoxy]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-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide is sourced from PubChem (CID 138650100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).