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

C41H47N5O6 — CID 59263066

IUPACbenzyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate
SMILESN/C(=N\C(=O)OCc1ccccc1)c1ccc(OCCCC2CCN(CCCOc3ccc(/C(N)=N/C(=O)OCc4ccccc4)cc3)CC2)cc1
InChIInChI=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)
InChIKeyMBVNSWCSAXCPJM-UHFFFAOYSA-N
MW705.86 g/mol
LogP7.11
Rot. Bonds16

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 Namebenzyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate
PubChem CID59263066
Molecular FormulaC41H47N5O6
Molecular Weight705.86 g/mol
Exact Mass705.35
IUPAC Namebenzyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate
SMILESN/C(=N\C(=O)OCc1ccccc1)c1ccc(OCCCC2CCN(CCCOc3ccc(/C(N)=N/C(=O)OCc4ccccc4)cc3)CC2)cc1
InChIInChI=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)
InChIKeyMBVNSWCSAXCPJM-UHFFFAOYSA-N
XLogP7.11
TPSA151.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.86
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).