1-[N'-[8-(16-amino-21-methyl-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(19),4,6,8,16,20,22-heptaen-13-yl)octyl]carbamimidoyl]-3-methylurea

C31H46N8O3 — CID 156758582

About 1-[N'-[8-(16-amino-21-methyl-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(19),4,6,8,16,20,22-heptaen-13-yl)octyl]carbamimidoyl]-3-methylurea

1-[N'-[8-(16-amino-21-methyl-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(19),4,6,8,16,20,22-heptaen-13-yl)octyl]carbamimidoyl]-3-methylurea (PubChem CID 156758582) has the molecular formula C31H46N8O3 and a molecular weight of 578.76 g/mol. Its IUPAC name is 1-[N'-[8-(16-amino-21-methyl-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(19),4,6,8,16,20,22-heptaen-13-yl)octyl]carbamimidoyl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[N'-[8-(16-amino-21-methyl-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(19),4,6,8,16,20,22-heptaen-13-yl)octyl]carbamimidoyl]-3-methylurea
• PubChem CID: 156758582
• Molecular Formula: C31H46N8O3
• Molecular Weight: 578.76 g/mol
• Exact Mass: 578.37
• IUPAC Name: 1-[N'-[8-(16-amino-21-methyl-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(19),4,6,8,16,20,22-heptaen-13-yl)octyl]carbamimidoyl]-3-methylurea
• SMILES: CNC(=O)N/C(N)=N/CCCCCCCCN1CCCc2ccccc2COc2ccc(C)cc2C/N=C(\N)NC1=O
• InChI: InChI=1S/C31H46N8O3/c1-23-15-16-27-26(20-23)21-36-29(33)38-31(41)39(19-11-14-24-12-7-8-13-25(24)22-42-27)18-10-6-4-3-5-9-17-35-28(32)37-30(40)34-2/h7-8,12-13,15-16,20H,3-6,9-11,14,17-19,21-22H2,1-2H3,(H3,33,36,38,41)(H4,32,34,35,37,40)
• InChIKey: OJYQSMCBEZPEOF-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 159.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.76
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[N'-[8-(16-amino-21-methyl-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(19),4,6,8,16,20,22-heptaen-13-yl)octyl]carbamimidoyl]-3-methylurea?

The IUPAC name of 1-[N'-[8-(16-amino-21-methyl-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(19),4,6,8,16,20,22-heptaen-13-yl)octyl]carbamimidoyl]-3-methylurea (CID 156758582) is 1-[N'-[8-(16-amino-21-methyl-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(19),4,6,8,16,20,22-heptaen-13-yl)octyl]carbamimidoyl]-3-methylurea.

What is the SMILES notation for 1-[N'-[8-(16-amino-21-methyl-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(19),4,6,8,16,20,22-heptaen-13-yl)octyl]carbamimidoyl]-3-methylurea?

The canonical SMILES for 1-[N'-[8-(16-amino-21-methyl-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(19),4,6,8,16,20,22-heptaen-13-yl)octyl]carbamimidoyl]-3-methylurea is CNC(=O)N/C(N)=N/CCCCCCCCN1CCCc2ccccc2COc2ccc(C)cc2C/N=C(\N)NC1=O.

What is the InChIKey of 1-[N'-[8-(16-amino-21-methyl-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(19),4,6,8,16,20,22-heptaen-13-yl)octyl]carbamimidoyl]-3-methylurea?

The InChIKey is OJYQSMCBEZPEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N8O3/c1-23-15-16-27-26(20-23)21-36-29(33)38-31(41)39(19-11-14-24-12-7-8-13-25(24)22-42-27)18-10-6-4-3-5-9-17-35-28(32)37-30(40)34-2/h7-8,12-13,15-16,20H,3-6,9-11,14,17-19,21-22H2,1-2H3,(H3,33,36,38,41)(H4,32,34,35,37,40).

What are the key properties of 1-[N'-[8-(16-amino-21-methyl-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(19),4,6,8,16,20,22-heptaen-13-yl)octyl]carbamimidoyl]-3-methylurea?

1-[N'-[8-(16-amino-21-methyl-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(19),4,6,8,16,20,22-heptaen-13-yl)octyl]carbamimidoyl]-3-methylurea has a molecular weight of 578.76 g/mol, XLogP of 3.93, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[N'-[8-(16-amino-21-methyl-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(19),4,6,8,16,20,22-heptaen-13-yl)octyl]carbamimidoyl]-3-methylurea is sourced from PubChem (CID 156758582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).