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

C34H44N6O5 — CID 167260133

IUPACN-[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
SMILESCNC(=O)Cn1nnc2c1-c1ccccc1CN(C(=O)CCC(=O)NCCC(C)(C)OCCC(C)(C)C(C)=O)c1ccccc1-2
InChIInChI=1S/C34H44N6O5/c1-23(41)33(2,3)18-20-45-34(4,5)17-19-36-28(42)15-16-30(44)39-21-24-11-7-8-12-25(24)32-31(26-13-9-10-14-27(26)39)37-38-40(32)22-29(43)35-6/h7-14H,15-22H2,1-6H3,(H,35,43)(H,36,42)
InChIKeyWEKQKPLTNJNHBE-UHFFFAOYSA-N
MW616.76 g/mol
LogP4.29
Rot. Bonds13

About 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

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 (PubChem CID 167260133) has the molecular formula C34H44N6O5 and a molecular weight of 616.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID167260133
Molecular FormulaC34H44N6O5
Molecular Weight616.76 g/mol
Exact Mass616.34
IUPAC NameN-[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
SMILESCNC(=O)Cn1nnc2c1-c1ccccc1CN(C(=O)CCC(=O)NCCC(C)(C)OCCC(C)(C)C(C)=O)c1ccccc1-2
InChIInChI=1S/C34H44N6O5/c1-23(41)33(2,3)18-20-45-34(4,5)17-19-36-28(42)15-16-30(44)39-21-24-11-7-8-12-25(24)32-31(26-13-9-10-14-27(26)39)37-38-40(32)22-29(43)35-6/h7-14H,15-22H2,1-6H3,(H,35,43)(H,36,42)
InChIKeyWEKQKPLTNJNHBE-UHFFFAOYSA-N
XLogP4.29
TPSA135.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.76
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-[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
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
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
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-[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-[3-(5-methylhexyl)-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-(4-methyl-3-oxopentoxy)ethyl]-4-oxobutanamide
CID 160616157
propan-2-yl 2-[13-[4-[2-(4-methyl-3-oxopentoxy)ethylamino]-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 155794958
2-(propan-2-ylamino)ethyl 2-[13-[4-[[2-[4-amino-4-[3-(1,2-dimethylcyclopropyl)-2-methylpropyl]imino-3,3-dimethylbutoxy]-2-methylpropyl]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 154677971

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)Cn1nnc2c1-c1ccccc1CN(C(=O)CCC(=O)NCCC(C)(C)OCCC(C)(C)C(C)=O)c1ccccc1-2.
What is the InChIKey of 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?
The InChIKey is WEKQKPLTNJNHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N6O5/c1-23(41)33(2,3)18-20-45-34(4,5)17-19-36-28(42)15-16-30(44)39-21-24-11-7-8-12-25(24)32-31(26-13-9-10-14-27(26)39)37-38-40(32)22-29(43)35-6/h7-14H,15-22H2,1-6H3,(H,35,43)(H,36,42).
What are the key properties of 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?
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 has a molecular weight of 616.76 g/mol, XLogP of 4.29, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167260133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).