N-[2-[4-[2-[4-[[[2-[(2-aminoacetyl)amino]acetyl]amino]methyl]triazol-1-yl]ethyl]piperazin-1-yl]ethyl]-2-[4-[5-(2-piperidin-1-ylethylcarbamoyl)-3H-indol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide;tert-butyl N-[2-oxo-2-[[2-oxo-2-[[1-[2-[4-[2-[[2-[4-[5-(2-piperidin-1-ylethylcarbamoyl)-3H-indol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]ethyl]amino]ethyl]carbamate

C95H120N28O10 — CID 160903097

IUPACN-[2-[4-[2-[4-[[[2-[(2-aminoacetyl)amino]acetyl]amino]methyl]triazol-1-yl]ethyl]piperazin-1-yl]ethyl]-2-[4-[5-(2-piperidin-1-ylethylcarbamoyl)-3H-indol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide;tert-butyl N-[2-oxo-2-[[2-oxo-2-[[1-[2-[4-[2-[[2-[4-[5-(2-piperidin-1-ylethylcarbamoyl)-3H-indol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]ethyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCC(=O)NCc1cn(CCN2CCN(CCNC(=O)c3ccc4nc(-c5ccc(C6=Nc7ccc(C(=O)NCCN8CCCCC8)cc7C6)cc5)[nH]c4c3)CC2)nn1.NCC(=O)NCC(=O)NCc1cn(CCN2CCN(CCNC(=O)c3ccc4nc(-c5ccc(C6=Nc7ccc(C(=O)NCCN8CCCCC8)cc7C6)cc5)[nH]c4c3)CC2)nn1
InChIInChI=1S/C50H64N14O6.C45H56N14O4/c1-50(2,3)70-49(69)55-32-45(66)54-31-44(65)53-30-39-33-64(60-59-39)26-25-63-23-21-62(22-24-63)20-16-52-48(68)37-12-14-41-43(28-37)58-46(57-41)35-9-7-34(8-10-35)42-29-38-27-36(11-13-40(38)56-42)47(67)51-15-19-61-17-5-4-6-18-61;46-27-41(60)50-29-42(61)49-28-36-30-59(55-54-36)23-22-58-20-18-57(19-21-58)17-13-48-45(63)34-9-11-38-40(25-34)53-43(52-38)32-6-4-31(5-7-32)39-26-35-24-33(8-10-37(35)51-39)44(62)47-12-16-56-14-2-1-3-15-56/h7-14,27-28,33H,4-6,15-26,29-32H2,1-3H3,(H,51,67)(H,52,68)(H,53,65)(H,54,66)(H,55,69)(H,57,58);4-11,24-25,30H,1-3,12-23,26-29,46H2,(H,47,62)(H,48,63)(H,49,61)(H,50,60)(H,52,53)
InChIKeySPTSZFHYEMYYMK-UHFFFAOYSA-N
MW1814.19 g/mol
LogP4.47
Rot. Bonds37

About N-[2-[4-[2-[4-[[[2-[(2-aminoacetyl)amino]acetyl]amino]methyl]triazol-1-yl]ethyl]piperazin-1-yl]ethyl]-2-[4-[5-(2-piperidin-1-ylethylcarbamoyl)-3H-indol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide;tert-butyl N-[2-oxo-2-[[2-oxo-2-[[1-[2-[4-[2-[[2-[4-[5-(2-piperidin-1-ylethylcarbamoyl)-3H-indol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]ethyl]amino]ethyl]carbamate

N-[2-[4-[2-[4-[[[2-[(2-aminoacetyl)amino]acetyl]amino]methyl]triazol-1-yl]ethyl]piperazin-1-yl]ethyl]-2-[4-[5-(2-piperidin-1-ylethylcarbamoyl)-3H-indol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide;tert-butyl N-[2-oxo-2-[[2-oxo-2-[[1-[2-[4-[2-[[2-[4-[5-(2-piperidin-1-ylethylcarbamoyl)-3H-indol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]ethyl]amino]ethyl]carbamate (PubChem CID 160903097) has the molecular formula C95H120N28O10 and a molecular weight of 1814.19 g/mol. Its IUPAC name is N-[2-[4-[2-[4-[[[2-[(2-aminoacetyl)amino]acetyl]amino]methyl]triazol-1-yl]ethyl]piperazin-1-yl]ethyl]-2-[4-[5-(2-piperidin-1-ylethylcarbamoyl)-3H-indol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide;tert-butyl N-[2-oxo-2-[[2-oxo-2-[[1-[2-[4-[2-[[2-[4-[5-(2-piperidin-1-ylethylcarbamoyl)-3H-indol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]ethyl]amino]ethyl]carbamate.

Molecular Properties

Compound NameN-[2-[4-[2-[4-[[[2-[(2-aminoacetyl)amino]acetyl]amino]methyl]triazol-1-yl]ethyl]piperazin-1-yl]ethyl]-2-[4-[5-(2-piperidin-1-ylethylcarbamoyl)-3H-indol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide;tert-butyl N-[2-oxo-2-[[2-oxo-2-[[1-[2-[4-[2-[[2-[4-[5-(2-piperidin-1-ylethylcarbamoyl)-3H-indol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]ethyl]amino]ethyl]carbamate
PubChem CID160903097
Molecular FormulaC95H120N28O10
Molecular Weight1814.19 g/mol
Exact Mass1812.97
IUPAC NameN-[2-[4-[2-[4-[[[2-[(2-aminoacetyl)amino]acetyl]amino]methyl]triazol-1-yl]ethyl]piperazin-1-yl]ethyl]-2-[4-[5-(2-piperidin-1-ylethylcarbamoyl)-3H-indol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide;tert-butyl N-[2-oxo-2-[[2-oxo-2-[[1-[2-[4-[2-[[2-[4-[5-(2-piperidin-1-ylethylcarbamoyl)-3H-indol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]ethyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCC(=O)NCc1cn(CCN2CCN(CCNC(=O)c3ccc4nc(-c5ccc(C6=Nc7ccc(C(=O)NCCN8CCCCC8)cc7C6)cc5)[nH]c4c3)CC2)nn1.NCC(=O)NCC(=O)NCc1cn(CCN2CCN(CCNC(=O)c3ccc4nc(-c5ccc(C6=Nc7ccc(C(=O)NCCN8CCCCC8)cc7C6)cc5)[nH]c4c3)CC2)nn1
InChIInChI=1S/C50H64N14O6.C45H56N14O4/c1-50(2,3)70-49(69)55-32-45(66)54-31-44(65)53-30-39-33-64(60-59-39)26-25-63-23-21-62(22-24-63)20-16-52-48(68)37-12-14-41-43(28-37)58-46(57-41)35-9-7-34(8-10-35)42-29-38-27-36(11-13-40(38)56-42)47(67)51-15-19-61-17-5-4-6-18-61;46-27-41(60)50-29-42(61)49-28-36-30-59(55-54-36)23-22-58-20-18-57(19-21-58)17-13-48-45(63)34-9-11-38-40(25-34)53-43(52-38)32-6-4-31(5-7-32)39-26-35-24-33(8-10-37(35)51-39)44(62)47-12-16-56-14-2-1-3-15-56/h7-14,27-28,33H,4-6,15-26,29-32H2,1-3H3,(H,51,67)(H,52,68)(H,53,65)(H,54,66)(H,55,69)(H,57,58);4-11,24-25,30H,1-3,12-23,26-29,46H2,(H,47,62)(H,48,63)(H,49,61)(H,50,60)(H,52,53)
InChIKeySPTSZFHYEMYYMK-UHFFFAOYSA-N
XLogP4.47
TPSA460.09 Ų
H-Bond Donors12
H-Bond Acceptors27
Rotatable Bonds37
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001814.19
LogP ≤ 54.47
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1027

Analyze N-[2-[4-[2-[4-[[[2-[(2-aminoacetyl)amino]acetyl]amino]methyl]triazol-1-yl]ethyl]piperazin-1-yl]ethyl]-2-[4-[5-(2-piperidin-1-ylethylcarbamoyl)-3H-indol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide;tert-butyl N-[2-oxo-2-[[2-oxo-2-[[1-[2-[4-[2-[[2-[4-[5-(2-piperidin-1-ylethylcarbamoyl)-3H-indol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]ethyl]amino]ethyl]carbamate with MolForge

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Related Compounds

N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-2-[4-[6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide
CID 138649285
2-[4-[6-[2-[4-(2-azidoethyl)piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-(2-piperidin-1-ylethyl)-3H-benzimidazole-5-carboxamide
CID 138618137
2-(1H-indazol-3-yl)-N-(2-piperidin-1-ylethyl)-3H-benzimidazole-5-carboxamide
CID 135750617
2-[4-(6-carboxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-carboxylic acid;2-[4-[5-[2-(dimethylamino)ethylcarbamoyl]-3H-indol-2-yl]phenyl]-N-[3-(dimethylamino)propyl]-3H-indole-5-carboxamide;2-[4-[5-[2-(dimethylamino)ethylcarbamoyl]-3H-indol-2-yl]phenyl]-3H-indole-5-carboxylic acid;N',N'-dimethylethane-1,2-diamine;N',N'-dimethylpropane-1,3-diamine;(4-methylphenyl)methanol;(4-methylphenyl)methyl 2-[4-[6-[4-(dimethylamino)butanoyl]-1H-benzimidazol-2-yl]phenyl]-3H-indole-5-carboxylate
CID 157495602
2-[4-(3-piperidin-1-ylpropoxy)phenyl]-3H-benzimidazole-5-carboxamide
CID 11538128
4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]-N-[3-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]propyl]butanamide
CID 166963213
N-(2-amino-2-oxoethyl)-N-[3-[4-[[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]methyl]triazol-1-yl]propyl]-1-[(2S)-1-[2-[3-[4-[[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]methyl]triazol-1-yl]propylamino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 156663983
N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2-methyl-3H-benzimidazole-5-carboxamide
CID 74240532
N-[4-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]butyl]-4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]benzamide
CID 160620910
tert-butyl 4-[2-(2H-benzotriazole-5-carbonylamino)ethyl]piperazine-1-carboxylate
CID 55990770
tert-butyl N-[4-[[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]methyl]cyclohexyl]carbamate
CID 171674285
N-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-2-piperidin-1-ylethanamine
CID 70006976

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-[4-[[[2-[(2-aminoacetyl)amino]acetyl]amino]methyl]triazol-1-yl]ethyl]piperazin-1-yl]ethyl]-2-[4-[5-(2-piperidin-1-ylethylcarbamoyl)-3H-indol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide;tert-butyl N-[2-oxo-2-[[2-oxo-2-[[1-[2-[4-[2-[[2-[4-[5-(2-piperidin-1-ylethylcarbamoyl)-3H-indol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]ethyl]amino]ethyl]carbamate?
The IUPAC name of N-[2-[4-[2-[4-[[[2-[(2-aminoacetyl)amino]acetyl]amino]methyl]triazol-1-yl]ethyl]piperazin-1-yl]ethyl]-2-[4-[5-(2-piperidin-1-ylethylcarbamoyl)-3H-indol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide;tert-butyl N-[2-oxo-2-[[2-oxo-2-[[1-[2-[4-[2-[[2-[4-[5-(2-piperidin-1-ylethylcarbamoyl)-3H-indol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]ethyl]amino]ethyl]carbamate (CID 160903097) is N-[2-[4-[2-[4-[[[2-[(2-aminoacetyl)amino]acetyl]amino]methyl]triazol-1-yl]ethyl]piperazin-1-yl]ethyl]-2-[4-[5-(2-piperidin-1-ylethylcarbamoyl)-3H-indol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide;tert-butyl N-[2-oxo-2-[[2-oxo-2-[[1-[2-[4-[2-[[2-[4-[5-(2-piperidin-1-ylethylcarbamoyl)-3H-indol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]ethyl]amino]ethyl]carbamate.
What is the SMILES notation for N-[2-[4-[2-[4-[[[2-[(2-aminoacetyl)amino]acetyl]amino]methyl]triazol-1-yl]ethyl]piperazin-1-yl]ethyl]-2-[4-[5-(2-piperidin-1-ylethylcarbamoyl)-3H-indol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide;tert-butyl N-[2-oxo-2-[[2-oxo-2-[[1-[2-[4-[2-[[2-[4-[5-(2-piperidin-1-ylethylcarbamoyl)-3H-indol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]ethyl]amino]ethyl]carbamate?
The canonical SMILES for N-[2-[4-[2-[4-[[[2-[(2-aminoacetyl)amino]acetyl]amino]methyl]triazol-1-yl]ethyl]piperazin-1-yl]ethyl]-2-[4-[5-(2-piperidin-1-ylethylcarbamoyl)-3H-indol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide;tert-butyl N-[2-oxo-2-[[2-oxo-2-[[1-[2-[4-[2-[[2-[4-[5-(2-piperidin-1-ylethylcarbamoyl)-3H-indol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]ethyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)NCC(=O)NCc1cn(CCN2CCN(CCNC(=O)c3ccc4nc(-c5ccc(C6=Nc7ccc(C(=O)NCCN8CCCCC8)cc7C6)cc5)[nH]c4c3)CC2)nn1.NCC(=O)NCC(=O)NCc1cn(CCN2CCN(CCNC(=O)c3ccc4nc(-c5ccc(C6=Nc7ccc(C(=O)NCCN8CCCCC8)cc7C6)cc5)[nH]c4c3)CC2)nn1.
What is the InChIKey of N-[2-[4-[2-[4-[[[2-[(2-aminoacetyl)amino]acetyl]amino]methyl]triazol-1-yl]ethyl]piperazin-1-yl]ethyl]-2-[4-[5-(2-piperidin-1-ylethylcarbamoyl)-3H-indol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide;tert-butyl N-[2-oxo-2-[[2-oxo-2-[[1-[2-[4-[2-[[2-[4-[5-(2-piperidin-1-ylethylcarbamoyl)-3H-indol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]ethyl]amino]ethyl]carbamate?
The InChIKey is SPTSZFHYEMYYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H64N14O6.C45H56N14O4/c1-50(2,3)70-49(69)55-32-45(66)54-31-44(65)53-30-39-33-64(60-59-39)26-25-63-23-21-62(22-24-63)20-16-52-48(68)37-12-14-41-43(28-37)58-46(57-41)35-9-7-34(8-10-35)42-29-38-27-36(11-13-40(38)56-42)47(67)51-15-19-61-17-5-4-6-18-61;46-27-41(60)50-29-42(61)49-28-36-30-59(55-54-36)23-22-58-20-18-57(19-21-58)17-13-48-45(63)34-9-11-38-40(25-34)53-43(52-38)32-6-4-31(5-7-32)39-26-35-24-33(8-10-37(35)51-39)44(62)47-12-16-56-14-2-1-3-15-56/h7-14,27-28,33H,4-6,15-26,29-32H2,1-3H3,(H,51,67)(H,52,68)(H,53,65)(H,54,66)(H,55,69)(H,57,58);4-11,24-25,30H,1-3,12-23,26-29,46H2,(H,47,62)(H,48,63)(H,49,61)(H,50,60)(H,52,53).
What are the key properties of N-[2-[4-[2-[4-[[[2-[(2-aminoacetyl)amino]acetyl]amino]methyl]triazol-1-yl]ethyl]piperazin-1-yl]ethyl]-2-[4-[5-(2-piperidin-1-ylethylcarbamoyl)-3H-indol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide;tert-butyl N-[2-oxo-2-[[2-oxo-2-[[1-[2-[4-[2-[[2-[4-[5-(2-piperidin-1-ylethylcarbamoyl)-3H-indol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]ethyl]amino]ethyl]carbamate?
N-[2-[4-[2-[4-[[[2-[(2-aminoacetyl)amino]acetyl]amino]methyl]triazol-1-yl]ethyl]piperazin-1-yl]ethyl]-2-[4-[5-(2-piperidin-1-ylethylcarbamoyl)-3H-indol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide;tert-butyl N-[2-oxo-2-[[2-oxo-2-[[1-[2-[4-[2-[[2-[4-[5-(2-piperidin-1-ylethylcarbamoyl)-3H-indol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]ethyl]amino]ethyl]carbamate has a molecular weight of 1814.19 g/mol, XLogP of 4.47, 37 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-[4-[[[2-[(2-aminoacetyl)amino]acetyl]amino]methyl]triazol-1-yl]ethyl]piperazin-1-yl]ethyl]-2-[4-[5-(2-piperidin-1-ylethylcarbamoyl)-3H-indol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide;tert-butyl N-[2-oxo-2-[[2-oxo-2-[[1-[2-[4-[2-[[2-[4-[5-(2-piperidin-1-ylethylcarbamoyl)-3H-indol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]ethyl]amino]ethyl]carbamate is sourced from PubChem (CID 160903097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).