N-[2-[4-[1-[3-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[3-[4-[4-[2-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethyl-methylamino]butyl]triazol-1-yl]propyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]propyl]triazol-4-yl]butyl-methylamino]ethyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide

C104H129N27O10 — CID 138649809

IUPACN-[2-[4-[1-[3-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[3-[4-[4-[2-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethyl-methylamino]butyl]triazol-1-yl]propyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]propyl]triazol-4-yl]butyl-methylamino]ethyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide
SMILESC[C@@H](NC(=O)CNCCCn1cc(CCCCN(C)CCNC(=O)c2ccc(-c3nc4cc(-c5ccc6[nH]c(-c7ccc(OCCCN(C)C)cc7)nc6c5)ccc4[nH]3)cc2)nn1)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N(CCCn1cc(CCCCN(C)CCNC(=O)c2ccc(-c3nc4cc(-c5ccc6[nH]c(-c7ccc(OCCCN(C)C)cc7)nc6c5)ccc4[nH]3)cc2)nn1)CC(N)=O
InChIInChI=1S/C104H129N27O10/c1-67(109-94(133)63-106-45-15-53-130-64-81(121-123-130)19-11-13-50-127(9)55-46-107-102(137)75-25-21-71(22-26-75)95-113-85-41-33-77(59-89(85)117-95)79-35-43-87-91(61-79)119-97(115-87)73-29-37-83(38-30-73)140-57-17-48-125(5)6)99(134)110-68(2)100(135)111-69(3)101(136)112-70(4)104(139)129(66-93(105)132)52-16-54-131-65-82(122-124-131)20-12-14-51-128(10)56-47-108-103(138)76-27-23-72(24-28-76)96-114-86-42-34-78(60-90(86)118-96)80-36-44-88-92(62-80)120-98(116-88)74-31-39-84(40-32-74)141-58-18-49-126(7)8/h21-44,59-62,64-65,67-70,106H,11-20,45-58,63,66H2,1-10H3,(H2,105,132)(H,107,137)(H,108,138)(H,109,133)(H,110,134)(H,111,135)(H,112,136)(H,113,117)(H,114,118)(H,115,119)(H,116,120)/t67-,68-,69-,70-/m1/s1
InChIKeyRMMLCIUYKRIAHN-VGUKHLMCSA-N
MW1917.35 g/mol
LogP9.81
Rot. Bonds54

About N-[2-[4-[1-[3-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[3-[4-[4-[2-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethyl-methylamino]butyl]triazol-1-yl]propyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]propyl]triazol-4-yl]butyl-methylamino]ethyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide

N-[2-[4-[1-[3-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[3-[4-[4-[2-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethyl-methylamino]butyl]triazol-1-yl]propyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]propyl]triazol-4-yl]butyl-methylamino]ethyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide (PubChem CID 138649809) has the molecular formula C104H129N27O10 and a molecular weight of 1917.35 g/mol. Its IUPAC name is N-[2-[4-[1-[3-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[3-[4-[4-[2-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethyl-methylamino]butyl]triazol-1-yl]propyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]propyl]triazol-4-yl]butyl-methylamino]ethyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[2-[4-[1-[3-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[3-[4-[4-[2-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethyl-methylamino]butyl]triazol-1-yl]propyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]propyl]triazol-4-yl]butyl-methylamino]ethyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide
PubChem CID138649809
Molecular FormulaC104H129N27O10
Molecular Weight1917.35 g/mol
Exact Mass1916.04
IUPAC NameN-[2-[4-[1-[3-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[3-[4-[4-[2-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethyl-methylamino]butyl]triazol-1-yl]propyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]propyl]triazol-4-yl]butyl-methylamino]ethyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide
SMILESC[C@@H](NC(=O)CNCCCn1cc(CCCCN(C)CCNC(=O)c2ccc(-c3nc4cc(-c5ccc6[nH]c(-c7ccc(OCCCN(C)C)cc7)nc6c5)ccc4[nH]3)cc2)nn1)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N(CCCn1cc(CCCCN(C)CCNC(=O)c2ccc(-c3nc4cc(-c5ccc6[nH]c(-c7ccc(OCCCN(C)C)cc7)nc6c5)ccc4[nH]3)cc2)nn1)CC(N)=O
InChIInChI=1S/C104H129N27O10/c1-67(109-94(133)63-106-45-15-53-130-64-81(121-123-130)19-11-13-50-127(9)55-46-107-102(137)75-25-21-71(22-26-75)95-113-85-41-33-77(59-89(85)117-95)79-35-43-87-91(61-79)119-97(115-87)73-29-37-83(38-30-73)140-57-17-48-125(5)6)99(134)110-68(2)100(135)111-69(3)101(136)112-70(4)104(139)129(66-93(105)132)52-16-54-131-65-82(122-124-131)20-12-14-51-128(10)56-47-108-103(138)76-27-23-72(24-28-76)96-114-86-42-34-78(60-90(86)118-96)80-36-44-88-92(62-80)120-98(116-88)74-31-39-84(40-32-74)141-58-18-49-126(7)8/h21-44,59-62,64-65,67-70,106H,11-20,45-58,63,66H2,1-10H3,(H2,105,132)(H,107,137)(H,108,138)(H,109,133)(H,110,134)(H,111,135)(H,112,136)(H,113,117)(H,114,118)(H,115,119)(H,116,120)/t67-,68-,69-,70-/m1/s1
InChIKeyRMMLCIUYKRIAHN-VGUKHLMCSA-N
XLogP9.81
TPSA457.59 Ų
H-Bond Donors12
H-Bond Acceptors25
Rotatable Bonds54
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001917.35
LogP ≤ 59.81
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze N-[2-[4-[1-[3-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[3-[4-[4-[2-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethyl-methylamino]butyl]triazol-1-yl]propyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]propyl]triazol-4-yl]butyl-methylamino]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-[4-[1-[3-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[3-[4-[4-[2-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethyl-methylamino]butyl]triazol-1-yl]propyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]propyl]triazol-4-yl]butyl-methylamino]ethyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide?
The IUPAC name of N-[2-[4-[1-[3-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[3-[4-[4-[2-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethyl-methylamino]butyl]triazol-1-yl]propyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]propyl]triazol-4-yl]butyl-methylamino]ethyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide (CID 138649809) is N-[2-[4-[1-[3-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[3-[4-[4-[2-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethyl-methylamino]butyl]triazol-1-yl]propyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]propyl]triazol-4-yl]butyl-methylamino]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-[4-[1-[3-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[3-[4-[4-[2-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethyl-methylamino]butyl]triazol-1-yl]propyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]propyl]triazol-4-yl]butyl-methylamino]ethyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide?
The canonical SMILES for N-[2-[4-[1-[3-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[3-[4-[4-[2-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethyl-methylamino]butyl]triazol-1-yl]propyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]propyl]triazol-4-yl]butyl-methylamino]ethyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide is C[C@@H](NC(=O)CNCCCn1cc(CCCCN(C)CCNC(=O)c2ccc(-c3nc4cc(-c5ccc6[nH]c(-c7ccc(OCCCN(C)C)cc7)nc6c5)ccc4[nH]3)cc2)nn1)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N(CCCn1cc(CCCCN(C)CCNC(=O)c2ccc(-c3nc4cc(-c5ccc6[nH]c(-c7ccc(OCCCN(C)C)cc7)nc6c5)ccc4[nH]3)cc2)nn1)CC(N)=O.
What is the InChIKey of N-[2-[4-[1-[3-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[3-[4-[4-[2-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethyl-methylamino]butyl]triazol-1-yl]propyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]propyl]triazol-4-yl]butyl-methylamino]ethyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide?
The InChIKey is RMMLCIUYKRIAHN-VGUKHLMCSA-N. The full InChI is InChI=1S/C104H129N27O10/c1-67(109-94(133)63-106-45-15-53-130-64-81(121-123-130)19-11-13-50-127(9)55-46-107-102(137)75-25-21-71(22-26-75)95-113-85-41-33-77(59-89(85)117-95)79-35-43-87-91(61-79)119-97(115-87)73-29-37-83(38-30-73)140-57-17-48-125(5)6)99(134)110-68(2)100(135)111-69(3)101(136)112-70(4)104(139)129(66-93(105)132)52-16-54-131-65-82(122-124-131)20-12-14-51-128(10)56-47-108-103(138)76-27-23-72(24-28-76)96-114-86-42-34-78(60-90(86)118-96)80-36-44-88-92(62-80)120-98(116-88)74-31-39-84(40-32-74)141-58-18-49-126(7)8/h21-44,59-62,64-65,67-70,106H,11-20,45-58,63,66H2,1-10H3,(H2,105,132)(H,107,137)(H,108,138)(H,109,133)(H,110,134)(H,111,135)(H,112,136)(H,113,117)(H,114,118)(H,115,119)(H,116,120)/t67-,68-,69-,70-/m1/s1.
What are the key properties of N-[2-[4-[1-[3-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[3-[4-[4-[2-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethyl-methylamino]butyl]triazol-1-yl]propyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]propyl]triazol-4-yl]butyl-methylamino]ethyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide?
N-[2-[4-[1-[3-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[3-[4-[4-[2-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethyl-methylamino]butyl]triazol-1-yl]propyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]propyl]triazol-4-yl]butyl-methylamino]ethyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide has a molecular weight of 1917.35 g/mol, XLogP of 9.81, 54 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[1-[3-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)-[3-[4-[4-[2-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]ethyl-methylamino]butyl]triazol-1-yl]propyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]propyl]triazol-4-yl]butyl-methylamino]ethyl]-4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide is sourced from PubChem (CID 138649809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).