N-[2-[1-[3-methoxy-5-[1-[[3-(3-methyl-2H-indazol-5-yl)benzoyl]amino]-2-pyrrolidin-1-ylethyl]phenyl]propan-2-ylamino]-1-(3-methoxyphenyl)ethyl]-3-(3-methyl-2H-indazol-5-yl)benzamide

C55H58N8O4 — CID 166874483

IUPACN-[2-[1-[3-methoxy-5-[1-[[3-(3-methyl-2H-indazol-5-yl)benzoyl]amino]-2-pyrrolidin-1-ylethyl]phenyl]propan-2-ylamino]-1-(3-methoxyphenyl)ethyl]-3-(3-methyl-2H-indazol-5-yl)benzamide
SMILESCOc1cccc(C(CNC(C)Cc2cc(OC)cc(C(CN3CCCC3)NC(=O)c3cccc(-c4ccc5n[nH]c(C)c5c4)c3)c2)NC(=O)c2cccc(-c3ccc4n[nH]c(C)c4c3)c2)c1
InChIInChI=1S/C55H58N8O4/c1-34(56-32-52(42-13-10-16-46(28-42)66-4)57-54(64)43-14-8-11-38(26-43)40-17-19-50-48(30-40)35(2)59-61-50)23-37-24-45(29-47(25-37)67-5)53(33-63-21-6-7-22-63)58-55(65)44-15-9-12-39(27-44)41-18-20-51-49(31-41)36(3)60-62-51/h8-20,24-31,34,52-53,56H,6-7,21-23,32-33H2,1-5H3,(H,57,64)(H,58,65)(H,59,61)(H,60,62)
InChIKeyMAKPTOFSFZYEJH-UHFFFAOYSA-N
MW895.12 g/mol
LogP9.67
Rot. Bonds17

About N-[2-[1-[3-methoxy-5-[1-[[3-(3-methyl-2H-indazol-5-yl)benzoyl]amino]-2-pyrrolidin-1-ylethyl]phenyl]propan-2-ylamino]-1-(3-methoxyphenyl)ethyl]-3-(3-methyl-2H-indazol-5-yl)benzamide

N-[2-[1-[3-methoxy-5-[1-[[3-(3-methyl-2H-indazol-5-yl)benzoyl]amino]-2-pyrrolidin-1-ylethyl]phenyl]propan-2-ylamino]-1-(3-methoxyphenyl)ethyl]-3-(3-methyl-2H-indazol-5-yl)benzamide (PubChem CID 166874483) has the molecular formula C55H58N8O4 and a molecular weight of 895.12 g/mol. Its IUPAC name is N-[2-[1-[3-methoxy-5-[1-[[3-(3-methyl-2H-indazol-5-yl)benzoyl]amino]-2-pyrrolidin-1-ylethyl]phenyl]propan-2-ylamino]-1-(3-methoxyphenyl)ethyl]-3-(3-methyl-2H-indazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[2-[1-[3-methoxy-5-[1-[[3-(3-methyl-2H-indazol-5-yl)benzoyl]amino]-2-pyrrolidin-1-ylethyl]phenyl]propan-2-ylamino]-1-(3-methoxyphenyl)ethyl]-3-(3-methyl-2H-indazol-5-yl)benzamide
PubChem CID166874483
Molecular FormulaC55H58N8O4
Molecular Weight895.12 g/mol
Exact Mass894.46
IUPAC NameN-[2-[1-[3-methoxy-5-[1-[[3-(3-methyl-2H-indazol-5-yl)benzoyl]amino]-2-pyrrolidin-1-ylethyl]phenyl]propan-2-ylamino]-1-(3-methoxyphenyl)ethyl]-3-(3-methyl-2H-indazol-5-yl)benzamide
SMILESCOc1cccc(C(CNC(C)Cc2cc(OC)cc(C(CN3CCCC3)NC(=O)c3cccc(-c4ccc5n[nH]c(C)c5c4)c3)c2)NC(=O)c2cccc(-c3ccc4n[nH]c(C)c4c3)c2)c1
InChIInChI=1S/C55H58N8O4/c1-34(56-32-52(42-13-10-16-46(28-42)66-4)57-54(64)43-14-8-11-38(26-43)40-17-19-50-48(30-40)35(2)59-61-50)23-37-24-45(29-47(25-37)67-5)53(33-63-21-6-7-22-63)58-55(65)44-15-9-12-39(27-44)41-18-20-51-49(31-41)36(3)60-62-51/h8-20,24-31,34,52-53,56H,6-7,21-23,32-33H2,1-5H3,(H,57,64)(H,58,65)(H,59,61)(H,60,62)
InChIKeyMAKPTOFSFZYEJH-UHFFFAOYSA-N
XLogP9.67
TPSA149.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.12
LogP ≤ 59.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-[2-[1-[3-methoxy-5-[1-[[3-(3-methyl-2H-indazol-5-yl)benzoyl]amino]-2-pyrrolidin-1-ylethyl]phenyl]propan-2-ylamino]-1-(3-methoxyphenyl)ethyl]-3-(3-methyl-2H-indazol-5-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[3-methoxy-5-[1-[[3-(3-methyl-2H-indazol-5-yl)benzoyl]amino]-2-pyrrolidin-1-ylethyl]phenyl]propan-2-ylamino]-1-(3-methoxyphenyl)ethyl]-3-(3-methyl-2H-indazol-5-yl)benzamide?
The IUPAC name of N-[2-[1-[3-methoxy-5-[1-[[3-(3-methyl-2H-indazol-5-yl)benzoyl]amino]-2-pyrrolidin-1-ylethyl]phenyl]propan-2-ylamino]-1-(3-methoxyphenyl)ethyl]-3-(3-methyl-2H-indazol-5-yl)benzamide (CID 166874483) is N-[2-[1-[3-methoxy-5-[1-[[3-(3-methyl-2H-indazol-5-yl)benzoyl]amino]-2-pyrrolidin-1-ylethyl]phenyl]propan-2-ylamino]-1-(3-methoxyphenyl)ethyl]-3-(3-methyl-2H-indazol-5-yl)benzamide.
What is the SMILES notation for N-[2-[1-[3-methoxy-5-[1-[[3-(3-methyl-2H-indazol-5-yl)benzoyl]amino]-2-pyrrolidin-1-ylethyl]phenyl]propan-2-ylamino]-1-(3-methoxyphenyl)ethyl]-3-(3-methyl-2H-indazol-5-yl)benzamide?
The canonical SMILES for N-[2-[1-[3-methoxy-5-[1-[[3-(3-methyl-2H-indazol-5-yl)benzoyl]amino]-2-pyrrolidin-1-ylethyl]phenyl]propan-2-ylamino]-1-(3-methoxyphenyl)ethyl]-3-(3-methyl-2H-indazol-5-yl)benzamide is COc1cccc(C(CNC(C)Cc2cc(OC)cc(C(CN3CCCC3)NC(=O)c3cccc(-c4ccc5n[nH]c(C)c5c4)c3)c2)NC(=O)c2cccc(-c3ccc4n[nH]c(C)c4c3)c2)c1.
What is the InChIKey of N-[2-[1-[3-methoxy-5-[1-[[3-(3-methyl-2H-indazol-5-yl)benzoyl]amino]-2-pyrrolidin-1-ylethyl]phenyl]propan-2-ylamino]-1-(3-methoxyphenyl)ethyl]-3-(3-methyl-2H-indazol-5-yl)benzamide?
The InChIKey is MAKPTOFSFZYEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H58N8O4/c1-34(56-32-52(42-13-10-16-46(28-42)66-4)57-54(64)43-14-8-11-38(26-43)40-17-19-50-48(30-40)35(2)59-61-50)23-37-24-45(29-47(25-37)67-5)53(33-63-21-6-7-22-63)58-55(65)44-15-9-12-39(27-44)41-18-20-51-49(31-41)36(3)60-62-51/h8-20,24-31,34,52-53,56H,6-7,21-23,32-33H2,1-5H3,(H,57,64)(H,58,65)(H,59,61)(H,60,62).
What are the key properties of N-[2-[1-[3-methoxy-5-[1-[[3-(3-methyl-2H-indazol-5-yl)benzoyl]amino]-2-pyrrolidin-1-ylethyl]phenyl]propan-2-ylamino]-1-(3-methoxyphenyl)ethyl]-3-(3-methyl-2H-indazol-5-yl)benzamide?
N-[2-[1-[3-methoxy-5-[1-[[3-(3-methyl-2H-indazol-5-yl)benzoyl]amino]-2-pyrrolidin-1-ylethyl]phenyl]propan-2-ylamino]-1-(3-methoxyphenyl)ethyl]-3-(3-methyl-2H-indazol-5-yl)benzamide has a molecular weight of 895.12 g/mol, XLogP of 9.67, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[3-methoxy-5-[1-[[3-(3-methyl-2H-indazol-5-yl)benzoyl]amino]-2-pyrrolidin-1-ylethyl]phenyl]propan-2-ylamino]-1-(3-methoxyphenyl)ethyl]-3-(3-methyl-2H-indazol-5-yl)benzamide is sourced from PubChem (CID 166874483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).