N-[(2Z)-5-[4-[3-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-oxo-1,3-diazinan-1-yl]piperidin-1-yl]-2-methoxyimino-3-phenylpentyl]-3,5-dichloro-N-methylbenzamide

C38H46Cl2N6O5 — CID 10212455

About N-[(2Z)-5-[4-[3-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-oxo-1,3-diazinan-1-yl]piperidin-1-yl]-2-methoxyimino-3-phenylpentyl]-3,5-dichloro-N-methylbenzamide

N-[(2Z)-5-[4-[3-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-oxo-1,3-diazinan-1-yl]piperidin-1-yl]-2-methoxyimino-3-phenylpentyl]-3,5-dichloro-N-methylbenzamide (PubChem CID 10212455) has the molecular formula C38H46Cl2N6O5 and a molecular weight of 737.73 g/mol. Its IUPAC name is N-[(2Z)-5-[4-[3-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-oxo-1,3-diazinan-1-yl]piperidin-1-yl]-2-methoxyimino-3-phenylpentyl]-3,5-dichloro-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[(2Z)-5-[4-[3-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-oxo-1,3-diazinan-1-yl]piperidin-1-yl]-2-methoxyimino-3-phenylpentyl]-3,5-dichloro-N-methylbenzamide
• PubChem CID: 10212455
• Molecular Formula: C38H46Cl2N6O5
• Molecular Weight: 737.73 g/mol
• Exact Mass: 736.29
• IUPAC Name: N-[(2Z)-5-[4-[3-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-oxo-1,3-diazinan-1-yl]piperidin-1-yl]-2-methoxyimino-3-phenylpentyl]-3,5-dichloro-N-methylbenzamide
• SMILES: CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(N2CCCN([C@H](Cc3ccc(O)cc3)C(N)=O)C2=O)CC1)c1ccccc1
• InChI: InChI=1S/C38H46Cl2N6O5/c1-43(37(49)28-22-29(39)24-30(40)23-28)25-34(42-51-2)33(27-7-4-3-5-8-27)15-20-44-18-13-31(14-19-44)45-16-6-17-46(38(45)50)35(36(41)48)21-26-9-11-32(47)12-10-26/h3-5,7-12,22-24,31,33,35,47H,6,13-21,25H2,1-2H3,(H2,41,48)/b42-34+/t33?,35-/m1/s1
• InChIKey: CWRWMVFXYSWNEO-HFIFUIBVSA-N
• XLogP: 5.64
• TPSA: 132.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.73
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2Z)-5-[4-[3-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-oxo-1,3-diazinan-1-yl]piperidin-1-yl]-2-methoxyimino-3-phenylpentyl]-3,5-dichloro-N-methylbenzamide?

The IUPAC name of N-[(2Z)-5-[4-[3-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-oxo-1,3-diazinan-1-yl]piperidin-1-yl]-2-methoxyimino-3-phenylpentyl]-3,5-dichloro-N-methylbenzamide (CID 10212455) is N-[(2Z)-5-[4-[3-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-oxo-1,3-diazinan-1-yl]piperidin-1-yl]-2-methoxyimino-3-phenylpentyl]-3,5-dichloro-N-methylbenzamide.

What is the SMILES notation for N-[(2Z)-5-[4-[3-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-oxo-1,3-diazinan-1-yl]piperidin-1-yl]-2-methoxyimino-3-phenylpentyl]-3,5-dichloro-N-methylbenzamide?

The canonical SMILES for N-[(2Z)-5-[4-[3-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-oxo-1,3-diazinan-1-yl]piperidin-1-yl]-2-methoxyimino-3-phenylpentyl]-3,5-dichloro-N-methylbenzamide is CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(N2CCCN([C@H](Cc3ccc(O)cc3)C(N)=O)C2=O)CC1)c1ccccc1.

What is the InChIKey of N-[(2Z)-5-[4-[3-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-oxo-1,3-diazinan-1-yl]piperidin-1-yl]-2-methoxyimino-3-phenylpentyl]-3,5-dichloro-N-methylbenzamide?

The InChIKey is CWRWMVFXYSWNEO-HFIFUIBVSA-N. The full InChI is InChI=1S/C38H46Cl2N6O5/c1-43(37(49)28-22-29(39)24-30(40)23-28)25-34(42-51-2)33(27-7-4-3-5-8-27)15-20-44-18-13-31(14-19-44)45-16-6-17-46(38(45)50)35(36(41)48)21-26-9-11-32(47)12-10-26/h3-5,7-12,22-24,31,33,35,47H,6,13-21,25H2,1-2H3,(H2,41,48)/b42-34+/t33?,35-/m1/s1.

What are the key properties of N-[(2Z)-5-[4-[3-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-oxo-1,3-diazinan-1-yl]piperidin-1-yl]-2-methoxyimino-3-phenylpentyl]-3,5-dichloro-N-methylbenzamide?

N-[(2Z)-5-[4-[3-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-oxo-1,3-diazinan-1-yl]piperidin-1-yl]-2-methoxyimino-3-phenylpentyl]-3,5-dichloro-N-methylbenzamide has a molecular weight of 737.73 g/mol, XLogP of 5.64, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2Z)-5-[4-[3-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-oxo-1,3-diazinan-1-yl]piperidin-1-yl]-2-methoxyimino-3-phenylpentyl]-3,5-dichloro-N-methylbenzamide is sourced from PubChem (CID 10212455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).