2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[5-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[2-[(1R,2R)-2-[2-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]cyclopropyl]ethyl]benzimidazol-4-yl]-7-methyl-2-(pyridin-2-ylamino)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide

C67H72N20O4 — CID 154956845

IUPAC2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[5-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[2-[(1R,2R)-2-[2-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]cyclopropyl]ethyl]benzimidazol-4-yl]-7-methyl-2-(pyridin-2-ylamino)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCn1c(Nc2ccccn2)nc2cc(-c3cccc4c3nc(NC(=O)c3cc(C)nn3CC)n4CC[C@H]3C[C@@H]3CCn3c(NC(=O)c4cc(C)nn4CC)nc4ccccc43)cc(C)c21
InChIInChI=1S/C67H72N20O4/c1-8-85-54(33-40(5)78-85)61(89)75-65-70-48-19-11-12-20-51(48)82(65)30-25-43-36-44(43)26-31-83-53-21-17-18-47(58(53)74-67(83)77-63(91)56-35-42(7)80-87(56)10-3)46-32-39(4)59-50(38-46)72-64(73-57-22-13-14-27-69-57)84(59)29-16-15-28-81-52-24-23-45(60(68)88)37-49(52)71-66(81)76-62(90)55-34-41(6)79-86(55)9-2/h11-14,17-24,27,32-35,37-38,43-44H,8-10,15-16,25-26,28-31,36H2,1-7H3,(H2,68,88)(H,69,72,73)(H,70,75,89)(H,71,76,90)(H,74,77,91)/t43-,44-/m0/s1
InChIKeyRSHWUMMBSXKOSJ-CXNSMIOJSA-N
MW1221.45 g/mol
LogP11.23
Rot. Bonds24

About 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[5-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[2-[(1R,2R)-2-[2-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]cyclopropyl]ethyl]benzimidazol-4-yl]-7-methyl-2-(pyridin-2-ylamino)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide

2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[5-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[2-[(1R,2R)-2-[2-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]cyclopropyl]ethyl]benzimidazol-4-yl]-7-methyl-2-(pyridin-2-ylamino)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide (PubChem CID 154956845) has the molecular formula C67H72N20O4 and a molecular weight of 1221.45 g/mol. Its IUPAC name is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[5-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[2-[(1R,2R)-2-[2-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]cyclopropyl]ethyl]benzimidazol-4-yl]-7-methyl-2-(pyridin-2-ylamino)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[5-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[2-[(1R,2R)-2-[2-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]cyclopropyl]ethyl]benzimidazol-4-yl]-7-methyl-2-(pyridin-2-ylamino)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide
PubChem CID154956845
Molecular FormulaC67H72N20O4
Molecular Weight1221.45 g/mol
Exact Mass1220.60
IUPAC Name2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[5-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[2-[(1R,2R)-2-[2-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]cyclopropyl]ethyl]benzimidazol-4-yl]-7-methyl-2-(pyridin-2-ylamino)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCn1c(Nc2ccccn2)nc2cc(-c3cccc4c3nc(NC(=O)c3cc(C)nn3CC)n4CC[C@H]3C[C@@H]3CCn3c(NC(=O)c4cc(C)nn4CC)nc4ccccc43)cc(C)c21
InChIInChI=1S/C67H72N20O4/c1-8-85-54(33-40(5)78-85)61(89)75-65-70-48-19-11-12-20-51(48)82(65)30-25-43-36-44(43)26-31-83-53-21-17-18-47(58(53)74-67(83)77-63(91)56-35-42(7)80-87(56)10-3)46-32-39(4)59-50(38-46)72-64(73-57-22-13-14-27-69-57)84(59)29-16-15-28-81-52-24-23-45(60(68)88)37-49(52)71-66(81)76-62(90)55-34-41(6)79-86(55)9-2/h11-14,17-24,27,32-35,37-38,43-44H,8-10,15-16,25-26,28-31,36H2,1-7H3,(H2,68,88)(H,69,72,73)(H,70,75,89)(H,71,76,90)(H,74,77,91)/t43-,44-/m0/s1
InChIKeyRSHWUMMBSXKOSJ-CXNSMIOJSA-N
XLogP11.23
TPSA280.05 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001221.45
LogP ≤ 511.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[5-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[2-[(1R,2R)-2-[2-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]cyclopropyl]ethyl]benzimidazol-4-yl]-7-methyl-2-(pyridin-2-ylamino)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[5-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[2-[(1R,2R)-2-[2-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]cyclopropyl]ethyl]benzimidazol-4-yl]-7-methyl-2-(pyridin-2-ylamino)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[5-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[2-[(1R,2R)-2-[2-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]cyclopropyl]ethyl]benzimidazol-4-yl]-7-methyl-2-(pyridin-2-ylamino)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide (CID 154956845) is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[5-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[2-[(1R,2R)-2-[2-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]cyclopropyl]ethyl]benzimidazol-4-yl]-7-methyl-2-(pyridin-2-ylamino)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[5-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[2-[(1R,2R)-2-[2-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]cyclopropyl]ethyl]benzimidazol-4-yl]-7-methyl-2-(pyridin-2-ylamino)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[5-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[2-[(1R,2R)-2-[2-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]cyclopropyl]ethyl]benzimidazol-4-yl]-7-methyl-2-(pyridin-2-ylamino)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCn1c(Nc2ccccn2)nc2cc(-c3cccc4c3nc(NC(=O)c3cc(C)nn3CC)n4CC[C@H]3C[C@@H]3CCn3c(NC(=O)c4cc(C)nn4CC)nc4ccccc43)cc(C)c21.
What is the InChIKey of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[5-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[2-[(1R,2R)-2-[2-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]cyclopropyl]ethyl]benzimidazol-4-yl]-7-methyl-2-(pyridin-2-ylamino)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide?
The InChIKey is RSHWUMMBSXKOSJ-CXNSMIOJSA-N. The full InChI is InChI=1S/C67H72N20O4/c1-8-85-54(33-40(5)78-85)61(89)75-65-70-48-19-11-12-20-51(48)82(65)30-25-43-36-44(43)26-31-83-53-21-17-18-47(58(53)74-67(83)77-63(91)56-35-42(7)80-87(56)10-3)46-32-39(4)59-50(38-46)72-64(73-57-22-13-14-27-69-57)84(59)29-16-15-28-81-52-24-23-45(60(68)88)37-49(52)71-66(81)76-62(90)55-34-41(6)79-86(55)9-2/h11-14,17-24,27,32-35,37-38,43-44H,8-10,15-16,25-26,28-31,36H2,1-7H3,(H2,68,88)(H,69,72,73)(H,70,75,89)(H,71,76,90)(H,74,77,91)/t43-,44-/m0/s1.
What are the key properties of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[5-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[2-[(1R,2R)-2-[2-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]cyclopropyl]ethyl]benzimidazol-4-yl]-7-methyl-2-(pyridin-2-ylamino)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide?
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[5-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[2-[(1R,2R)-2-[2-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]cyclopropyl]ethyl]benzimidazol-4-yl]-7-methyl-2-(pyridin-2-ylamino)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide has a molecular weight of 1221.45 g/mol, XLogP of 11.23, 24 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[5-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[2-[(1R,2R)-2-[2-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]cyclopropyl]ethyl]benzimidazol-4-yl]-7-methyl-2-(pyridin-2-ylamino)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 154956845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).