benzyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate

C41H47N5O6 — CID 59263066

About benzyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate

benzyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate (PubChem CID 59263066) has the molecular formula C41H47N5O6 and a molecular weight of 705.86 g/mol. Its IUPAC name is benzyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate.

Molecular Properties

• Compound Name: benzyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate
• PubChem CID: 59263066
• Molecular Formula: C41H47N5O6
• Molecular Weight: 705.86 g/mol
• Exact Mass: 705.35
• IUPAC Name: benzyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate
• SMILES: N/C(=N\C(=O)OCc1ccccc1)c1ccc(OCCCC2CCN(CCCOc3ccc(/C(N)=N/C(=O)OCc4ccccc4)cc3)CC2)cc1
• InChI: InChI=1S/C41H47N5O6/c42-38(44-40(47)51-29-32-9-3-1-4-10-32)34-14-18-36(19-15-34)49-27-7-13-31-22-25-46(26-23-31)24-8-28-50-37-20-16-35(17-21-37)39(43)45-41(48)52-30-33-11-5-2-6-12-33/h1-6,9-12,14-21,31H,7-8,13,22-30H2,(H2,42,44,47)(H2,43,45,48)
• InChIKey: MBVNSWCSAXCPJM-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 151.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.86
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 benzyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate?

The IUPAC name of benzyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate (CID 59263066) is benzyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate.

What is the SMILES notation for benzyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate?

The canonical SMILES for benzyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate is N/C(=N\C(=O)OCc1ccccc1)c1ccc(OCCCC2CCN(CCCOc3ccc(/C(N)=N/C(=O)OCc4ccccc4)cc3)CC2)cc1.

What is the InChIKey of benzyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate?

The InChIKey is MBVNSWCSAXCPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N5O6/c42-38(44-40(47)51-29-32-9-3-1-4-10-32)34-14-18-36(19-15-34)49-27-7-13-31-22-25-46(26-23-31)24-8-28-50-37-20-16-35(17-21-37)39(43)45-41(48)52-30-33-11-5-2-6-12-33/h1-6,9-12,14-21,31H,7-8,13,22-30H2,(H2,42,44,47)(H2,43,45,48).

What are the key properties of benzyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate?

benzyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate has a molecular weight of 705.86 g/mol, XLogP of 7.11, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate is sourced from PubChem (CID 59263066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).