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

C30H39N5O6 — CID 156656700

IUPACN-[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
SMILESCOCCOCOCOCCC(=O)NCCC(=O)N1Cc2ccccc2-c2c(nnn2C(C)(C)C)-c2ccccc21
InChIInChI=1S/C30H39N5O6/c1-30(2,3)35-29-23-10-6-5-9-22(23)19-34(25-12-8-7-11-24(25)28(29)32-33-35)27(37)13-15-31-26(36)14-16-39-20-41-21-40-18-17-38-4/h5-12H,13-21H2,1-4H3,(H,31,36)
InChIKeyDSLTUGXUBDIJHV-UHFFFAOYSA-N
MW565.67 g/mol
LogP3.72
Rot. Bonds13

About 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

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 (PubChem CID 156656700) has the molecular formula C30H39N5O6 and a molecular weight of 565.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID156656700
Molecular FormulaC30H39N5O6
Molecular Weight565.67 g/mol
Exact Mass565.29
IUPAC NameN-[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
SMILESCOCCOCOCOCCC(=O)NCCC(=O)N1Cc2ccccc2-c2c(nnn2C(C)(C)C)-c2ccccc21
InChIInChI=1S/C30H39N5O6/c1-30(2,3)35-29-23-10-6-5-9-22(23)19-34(25-12-8-7-11-24(25)28(29)32-33-35)27(37)13-15-31-26(36)14-16-39-20-41-21-40-18-17-38-4/h5-12H,13-21H2,1-4H3,(H,31,36)
InChIKeyDSLTUGXUBDIJHV-UHFFFAOYSA-N
XLogP3.72
TPSA117.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.67
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
2-[13-(5-oxo-7-propoxyheptanoyl)-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-pentylcarbamate;2-[13-[3-(3-propoxypropanoylamino)propanoyl]-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]ethyl N-pentylcarbamate
CID 162231858
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
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
N-[3-[5-[2-(3-methylbutoxy)ethyl]-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]-3-propoxypropanamide
CID 129140705
2-[13-[4-[2-(2-methoxyethoxy)ethylamino]-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 heptanoate
CID 158636047
3-methoxy-N-[3-(4-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-3-oxopropyl]propanamide
CID 167254032
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
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
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
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
N-[3-[3-[2-[2-(2-azidoethoxy)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]-3-oxopropyl]-3-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propoxy]propanamide
CID 129140767

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCOCOCOCCC(=O)NCCC(=O)N1Cc2ccccc2-c2c(nnn2C(C)(C)C)-c2ccccc21.
What is the InChIKey of 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?
The InChIKey is DSLTUGXUBDIJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O6/c1-30(2,3)35-29-23-10-6-5-9-22(23)19-34(25-12-8-7-11-24(25)28(29)32-33-35)27(37)13-15-31-26(36)14-16-39-20-41-21-40-18-17-38-4/h5-12H,13-21H2,1-4H3,(H,31,36).
What are the key properties of 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?
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 has a molecular weight of 565.67 g/mol, XLogP of 3.72, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156656700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).