N-[3-[3-[2-[3-(2,2-dimethylpropoxy)-3-methylbutoxy]-2-methylpropyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]propanamide;ethane

C37H55N5O4 — CID 170722915

IUPACN-[3-[3-[2-[3-(2,2-dimethylpropoxy)-3-methylbutoxy]-2-methylpropyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]propanamide;ethane
SMILESCC.CCC(=O)NCCC(=O)N1Cc2ccccc2-c2c(nnn2CC(C)(C)OCCC(C)(C)OCC(C)(C)C)-c2ccccc21
InChIInChI=1S/C35H49N5O4.C2H6/c1-9-29(41)36-20-18-30(42)39-22-25-14-10-11-15-26(25)32-31(27-16-12-13-17-28(27)39)37-38-40(32)23-35(7,8)43-21-19-34(5,6)44-24-33(2,3)4;1-2/h10-17H,9,18-24H2,1-8H3,(H,36,41);1-2H3
InChIKeyXGOBMBINBJNNNX-UHFFFAOYSA-N
MW633.88 g/mol
LogP7.43
Rot. Bonds12

About N-[3-[3-[2-[3-(2,2-dimethylpropoxy)-3-methylbutoxy]-2-methylpropyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]propanamide;ethane

N-[3-[3-[2-[3-(2,2-dimethylpropoxy)-3-methylbutoxy]-2-methylpropyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]propanamide;ethane (PubChem CID 170722915) has the molecular formula C37H55N5O4 and a molecular weight of 633.88 g/mol. Its IUPAC name is N-[3-[3-[2-[3-(2,2-dimethylpropoxy)-3-methylbutoxy]-2-methylpropyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]propanamide;ethane.

Molecular Properties

Compound NameN-[3-[3-[2-[3-(2,2-dimethylpropoxy)-3-methylbutoxy]-2-methylpropyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]propanamide;ethane
PubChem CID170722915
Molecular FormulaC37H55N5O4
Molecular Weight633.88 g/mol
Exact Mass633.43
IUPAC NameN-[3-[3-[2-[3-(2,2-dimethylpropoxy)-3-methylbutoxy]-2-methylpropyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]propanamide;ethane
SMILESCC.CCC(=O)NCCC(=O)N1Cc2ccccc2-c2c(nnn2CC(C)(C)OCCC(C)(C)OCC(C)(C)C)-c2ccccc21
InChIInChI=1S/C35H49N5O4.C2H6/c1-9-29(41)36-20-18-30(42)39-22-25-14-10-11-15-26(25)32-31(27-16-12-13-17-28(27)39)37-38-40(32)23-35(7,8)43-21-19-34(5,6)44-24-33(2,3)4;1-2/h10-17H,9,18-24H2,1-8H3,(H,36,41);1-2H3
InChIKeyXGOBMBINBJNNNX-UHFFFAOYSA-N
XLogP7.43
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.88
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-[3-[2-[3-(2,2-dimethylpropoxy)-3-methylbutoxy]-2-methylpropyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]propanamide;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(3,3-dimethyl-4-oxopentoxy)-3-methylbutyl]-4-[3-[2-(methylamino)-2-oxoethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide
CID 167260133
2-methoxyethyl 2-[13-[4-[[3-[4-(ethylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate
CID 167068779
4-ethoxy-4-methyl-N-[3-[5-(3-methyl-2-oxobutyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]pentanamide
CID 166654073
2-methoxyethyl 2-[13-[4-[[3-methyl-3-(2,2,4-trimethyl-3-oxopentoxy)butyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate
CID 167260117
propan-2-yl 2-[13-[4-[[3-[4-(4,5-dimethylheptan-2-ylamino)-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate
CID 167068703
N-ethylsulfanyl-2,2-dimethyl-4-[2-methyl-4-[[4-oxo-4-[3-[3-(2-propan-2-yloxyethoxy)propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]butan-2-yl]oxybutanamide
CID 167068662
N-[3-(3-tert-butyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)-3-oxopropyl]-3-(2-methoxyethoxymethoxymethoxy)propanamide
CID 156656700
4-methyl-N-[3-oxo-3-[3-[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]propyl]pentanamide
CID 177341730
N-ethylsulfanyl-4-[4-[[4-[3-[1-hydroxy-2-(2-methoxyethoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanamide
CID 167068719
2-[13-[4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethyl N-[5-(ethylamino)-6-oxoheptyl]carbamate
CID 156649518
4-[4-[[4-[3-[1-hydroxy-2-(2-methoxyethoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-(4-methylpentan-2-yl)butanamide
CID 167068754
4-[3-[2-[3-(dimethylamino)propyl-methylamino]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-4-oxobutanamide;molecular hydrogen
CID 142283908

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-[3-(2,2-dimethylpropoxy)-3-methylbutoxy]-2-methylpropyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]propanamide;ethane?
The IUPAC name of N-[3-[3-[2-[3-(2,2-dimethylpropoxy)-3-methylbutoxy]-2-methylpropyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]propanamide;ethane (CID 170722915) is N-[3-[3-[2-[3-(2,2-dimethylpropoxy)-3-methylbutoxy]-2-methylpropyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]propanamide;ethane.
What is the SMILES notation for N-[3-[3-[2-[3-(2,2-dimethylpropoxy)-3-methylbutoxy]-2-methylpropyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]propanamide;ethane?
The canonical SMILES for N-[3-[3-[2-[3-(2,2-dimethylpropoxy)-3-methylbutoxy]-2-methylpropyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]propanamide;ethane is CC.CCC(=O)NCCC(=O)N1Cc2ccccc2-c2c(nnn2CC(C)(C)OCCC(C)(C)OCC(C)(C)C)-c2ccccc21.
What is the InChIKey of N-[3-[3-[2-[3-(2,2-dimethylpropoxy)-3-methylbutoxy]-2-methylpropyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]propanamide;ethane?
The InChIKey is XGOBMBINBJNNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N5O4.C2H6/c1-9-29(41)36-20-18-30(42)39-22-25-14-10-11-15-26(25)32-31(27-16-12-13-17-28(27)39)37-38-40(32)23-35(7,8)43-21-19-34(5,6)44-24-33(2,3)4;1-2/h10-17H,9,18-24H2,1-8H3,(H,36,41);1-2H3.
What are the key properties of N-[3-[3-[2-[3-(2,2-dimethylpropoxy)-3-methylbutoxy]-2-methylpropyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]propanamide;ethane?
N-[3-[3-[2-[3-(2,2-dimethylpropoxy)-3-methylbutoxy]-2-methylpropyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]propanamide;ethane has a molecular weight of 633.88 g/mol, XLogP of 7.43, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-[3-(2,2-dimethylpropoxy)-3-methylbutoxy]-2-methylpropyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]propanamide;ethane is sourced from PubChem (CID 170722915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).