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 N-[5-(methylamino)-6-oxoheptyl]carbamate

C35H47N7O7 — CID 170003207

IUPAC2-[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 N-[5-(methylamino)-6-oxoheptyl]carbamate
SMILESCNC(CCCCNC(=O)OCCn1nnc2c1-c1ccccc1N(C(=O)CCC(=O)NCCOCCOC)Cc1ccccc1-2)C(C)=O
InChIInChI=1S/C35H47N7O7/c1-25(43)29(36-2)13-8-9-17-38-35(46)49-21-19-42-34-28-12-6-7-14-30(28)41(24-26-10-4-5-11-27(26)33(34)39-40-42)32(45)16-15-31(44)37-18-20-48-23-22-47-3/h4-7,10-12,14,29,36H,8-9,13,15-24H2,1-3H3,(H,37,44)(H,38,46)
InChIKeyUTDBMEOMPKHMNF-UHFFFAOYSA-N
MW677.80 g/mol
LogP3.09
Rot. Bonds19

About 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 N-[5-(methylamino)-6-oxoheptyl]carbamate

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 N-[5-(methylamino)-6-oxoheptyl]carbamate (PubChem CID 170003207) has the molecular formula C35H47N7O7 and a molecular weight of 677.80 g/mol. Its IUPAC name is 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 N-[5-(methylamino)-6-oxoheptyl]carbamate.

Molecular Properties

Compound Name2-[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 N-[5-(methylamino)-6-oxoheptyl]carbamate
PubChem CID170003207
Molecular FormulaC35H47N7O7
Molecular Weight677.80 g/mol
Exact Mass677.35
IUPAC Name2-[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 N-[5-(methylamino)-6-oxoheptyl]carbamate
SMILESCNC(CCCCNC(=O)OCCn1nnc2c1-c1ccccc1N(C(=O)CCC(=O)NCCOCCOC)Cc1ccccc1-2)C(C)=O
InChIInChI=1S/C35H47N7O7/c1-25(43)29(36-2)13-8-9-17-38-35(46)49-21-19-42-34-28-12-6-7-14-30(28)41(24-26-10-4-5-11-27(26)33(34)39-40-42)32(45)16-15-31(44)37-18-20-48-23-22-47-3/h4-7,10-12,14,29,36H,8-9,13,15-24H2,1-3H3,(H,37,44)(H,38,46)
InChIKeyUTDBMEOMPKHMNF-UHFFFAOYSA-N
XLogP3.09
TPSA166.01 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.80
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 N-[5-(methylamino)-6-oxoheptyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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 N-[5-(methylamino)-6-oxoheptyl]carbamate?
The IUPAC name of 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 N-[5-(methylamino)-6-oxoheptyl]carbamate (CID 170003207) is 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 N-[5-(methylamino)-6-oxoheptyl]carbamate.
What is the SMILES notation for 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 N-[5-(methylamino)-6-oxoheptyl]carbamate?
The canonical SMILES for 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 N-[5-(methylamino)-6-oxoheptyl]carbamate is CNC(CCCCNC(=O)OCCn1nnc2c1-c1ccccc1N(C(=O)CCC(=O)NCCOCCOC)Cc1ccccc1-2)C(C)=O.
What is the InChIKey of 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 N-[5-(methylamino)-6-oxoheptyl]carbamate?
The InChIKey is UTDBMEOMPKHMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N7O7/c1-25(43)29(36-2)13-8-9-17-38-35(46)49-21-19-42-34-28-12-6-7-14-30(28)41(24-26-10-4-5-11-27(26)33(34)39-40-42)32(45)16-15-31(44)37-18-20-48-23-22-47-3/h4-7,10-12,14,29,36H,8-9,13,15-24H2,1-3H3,(H,37,44)(H,38,46).
What are the key properties of 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 N-[5-(methylamino)-6-oxoheptyl]carbamate?
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 N-[5-(methylamino)-6-oxoheptyl]carbamate has a molecular weight of 677.80 g/mol, XLogP of 3.09, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 N-[5-(methylamino)-6-oxoheptyl]carbamate is sourced from PubChem (CID 170003207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).