N-tert-butyl-N-[2-[tert-butyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]ethyl]-2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetamide

C38H52N6O6 — CID 24968309

IUPACN-tert-butyl-N-[2-[tert-butyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]ethyl]-2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetamide
SMILESCOc1ccc2c(C(=O)C(C)C)nn(CC(=O)N(CCN(C(=O)Cn3nc(C(=O)C(C)C)c4ccc(OC)cc43)C(C)(C)C)C(C)(C)C)c2c1
InChIInChI=1S/C38H52N6O6/c1-23(2)35(47)33-27-15-13-25(49-11)19-29(27)43(39-33)21-31(45)41(37(5,6)7)17-18-42(38(8,9)10)32(46)22-44-30-20-26(50-12)14-16-28(30)34(40-44)36(48)24(3)4/h13-16,19-20,23-24H,17-18,21-22H2,1-12H3
InChIKeyUMLAWBSVJZVNRB-UHFFFAOYSA-N
MW688.87 g/mol
LogP6.03
Rot. Bonds13

About N-tert-butyl-N-[2-[tert-butyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]ethyl]-2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetamide

N-tert-butyl-N-[2-[tert-butyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]ethyl]-2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetamide (PubChem CID 24968309) has the molecular formula C38H52N6O6 and a molecular weight of 688.87 g/mol. Its IUPAC name is N-tert-butyl-N-[2-[tert-butyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]ethyl]-2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-N-[2-[tert-butyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]ethyl]-2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetamide
PubChem CID24968309
Molecular FormulaC38H52N6O6
Molecular Weight688.87 g/mol
Exact Mass688.39
IUPAC NameN-tert-butyl-N-[2-[tert-butyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]ethyl]-2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetamide
SMILESCOc1ccc2c(C(=O)C(C)C)nn(CC(=O)N(CCN(C(=O)Cn3nc(C(=O)C(C)C)c4ccc(OC)cc43)C(C)(C)C)C(C)(C)C)c2c1
InChIInChI=1S/C38H52N6O6/c1-23(2)35(47)33-27-15-13-25(49-11)19-29(27)43(39-33)21-31(45)41(37(5,6)7)17-18-42(38(8,9)10)32(46)22-44-30-20-26(50-12)14-16-28(30)34(40-44)36(48)24(3)4/h13-16,19-20,23-24H,17-18,21-22H2,1-12H3
InChIKeyUMLAWBSVJZVNRB-UHFFFAOYSA-N
XLogP6.03
TPSA128.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.87
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[2-[tert-butyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]ethyl]-2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetamide?
The IUPAC name of N-tert-butyl-N-[2-[tert-butyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]ethyl]-2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetamide (CID 24968309) is N-tert-butyl-N-[2-[tert-butyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]ethyl]-2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-N-[2-[tert-butyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]ethyl]-2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-N-[2-[tert-butyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]ethyl]-2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetamide is COc1ccc2c(C(=O)C(C)C)nn(CC(=O)N(CCN(C(=O)Cn3nc(C(=O)C(C)C)c4ccc(OC)cc43)C(C)(C)C)C(C)(C)C)c2c1.
What is the InChIKey of N-tert-butyl-N-[2-[tert-butyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]ethyl]-2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetamide?
The InChIKey is UMLAWBSVJZVNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N6O6/c1-23(2)35(47)33-27-15-13-25(49-11)19-29(27)43(39-33)21-31(45)41(37(5,6)7)17-18-42(38(8,9)10)32(46)22-44-30-20-26(50-12)14-16-28(30)34(40-44)36(48)24(3)4/h13-16,19-20,23-24H,17-18,21-22H2,1-12H3.
What are the key properties of N-tert-butyl-N-[2-[tert-butyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]ethyl]-2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetamide?
N-tert-butyl-N-[2-[tert-butyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]ethyl]-2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetamide has a molecular weight of 688.87 g/mol, XLogP of 6.03, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[2-[tert-butyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]ethyl]-2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetamide is sourced from PubChem (CID 24968309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).