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

C42H61N7O7 — CID 156649518

About 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

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 (PubChem CID 156649518) has the molecular formula C42H61N7O7 and a molecular weight of 775.99 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 156649518
• Molecular Formula: C42H61N7O7
• Molecular Weight: 775.99 g/mol
• Exact Mass: 775.46
• IUPAC Name: 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
• SMILES: CCNC(CCCCNC(=O)OCCn1nnc2c1-c1ccccc1N(C(=O)CCC(=O)NCCC(C)(C)OCCC(C)(C)OC)Cc1ccccc1-2)C(C)=O
• InChI: InChI=1S/C42H61N7O7/c1-8-43-34(30(2)50)18-13-14-24-45-40(53)55-28-26-49-39-33-17-11-12-19-35(33)48(29-31-15-9-10-16-32(31)38(39)46-47-49)37(52)21-20-36(51)44-25-22-42(5,6)56-27-23-41(3,4)54-7/h9-12,15-17,19,34,43H,8,13-14,18,20-29H2,1-7H3,(H,44,51)(H,45,53)
• InChIKey: MSPKUHVAOVMLTD-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 166.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.99
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCNC(CCCCNC(=O)OCCn1nnc2c1-c1ccccc1N(C(=O)CCC(=O)NCCC(C)(C)OCCC(C)(C)OC)Cc1ccccc1-2)C(C)=O.

What is the InChIKey of 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?

The InChIKey is MSPKUHVAOVMLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H61N7O7/c1-8-43-34(30(2)50)18-13-14-24-45-40(53)55-28-26-49-39-33-17-11-12-19-35(33)48(29-31-15-9-10-16-32(31)38(39)46-47-49)37(52)21-20-36(51)44-25-22-42(5,6)56-27-23-41(3,4)54-7/h9-12,15-17,19,34,43H,8,13-14,18,20-29H2,1-7H3,(H,44,51)(H,45,53).

What are the key properties of 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?

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 has a molecular weight of 775.99 g/mol, XLogP of 5.82, 22 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 156649518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).