2-methoxyethyl N-[14-[[4-(aminomethyl)-3-cyclopropylbenzoyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

C32H37N5O5 — CID 155305898

About 2-methoxyethyl N-[14-[[4-(aminomethyl)-3-cyclopropylbenzoyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

2-methoxyethyl N-[14-[[4-(aminomethyl)-3-cyclopropylbenzoyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (PubChem CID 155305898) has the molecular formula C32H37N5O5 and a molecular weight of 571.68 g/mol. Its IUPAC name is 2-methoxyethyl N-[14-[[4-(aminomethyl)-3-cyclopropylbenzoyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate.

Molecular Properties

• Compound Name: 2-methoxyethyl N-[14-[[4-(aminomethyl)-3-cyclopropylbenzoyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
• PubChem CID: 155305898
• Molecular Formula: C32H37N5O5
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.28
• IUPAC Name: 2-methoxyethyl N-[14-[[4-(aminomethyl)-3-cyclopropylbenzoyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
• SMILES: COCCOC(=O)Nc1ccc2c(c1)NC(=O)CCCCC(NC(=O)c1ccc(CN)c(C3CC3)c1)c1cc-2ccn1
• InChI: InChI=1S/C32H37N5O5/c1-41-14-15-42-32(40)35-24-10-11-25-21-12-13-34-29(17-21)27(4-2-3-5-30(38)36-28(25)18-24)37-31(39)22-8-9-23(19-33)26(16-22)20-6-7-20/h8-13,16-18,20,27H,2-7,14-15,19,33H2,1H3,(H,35,40)(H,36,38)(H,37,39)
• InChIKey: HORFMOVTAWOPCO-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 144.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[14-[[4-(aminomethyl)-3-cyclopropylbenzoyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?

The IUPAC name of 2-methoxyethyl N-[14-[[4-(aminomethyl)-3-cyclopropylbenzoyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (CID 155305898) is 2-methoxyethyl N-[14-[[4-(aminomethyl)-3-cyclopropylbenzoyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate.

What is the SMILES notation for 2-methoxyethyl N-[14-[[4-(aminomethyl)-3-cyclopropylbenzoyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?

The canonical SMILES for 2-methoxyethyl N-[14-[[4-(aminomethyl)-3-cyclopropylbenzoyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is COCCOC(=O)Nc1ccc2c(c1)NC(=O)CCCCC(NC(=O)c1ccc(CN)c(C3CC3)c1)c1cc-2ccn1.

What is the InChIKey of 2-methoxyethyl N-[14-[[4-(aminomethyl)-3-cyclopropylbenzoyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?

The InChIKey is HORFMOVTAWOPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O5/c1-41-14-15-42-32(40)35-24-10-11-25-21-12-13-34-29(17-21)27(4-2-3-5-30(38)36-28(25)18-24)37-31(39)22-8-9-23(19-33)26(16-22)20-6-7-20/h8-13,16-18,20,27H,2-7,14-15,19,33H2,1H3,(H,35,40)(H,36,38)(H,37,39).

What are the key properties of 2-methoxyethyl N-[14-[[4-(aminomethyl)-3-cyclopropylbenzoyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?

2-methoxyethyl N-[14-[[4-(aminomethyl)-3-cyclopropylbenzoyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate has a molecular weight of 571.68 g/mol, XLogP of 5.26, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl N-[14-[[4-(aminomethyl)-3-cyclopropylbenzoyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is sourced from PubChem (CID 155305898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).