N-[(2Z,3S)-5-[4-[3-(2-amino-2-oxoethyl)-2-oxopiperidin-1-yl]piperidin-1-yl]-3-(3,4-dichlorophenyl)-2-hydroxyiminopentyl]-3,5-dichloro-N-methylbenzamide

C31H37Cl4N5O4 — CID 102379523

About N-[(2Z,3S)-5-[4-[3-(2-amino-2-oxoethyl)-2-oxopiperidin-1-yl]piperidin-1-yl]-3-(3,4-dichlorophenyl)-2-hydroxyiminopentyl]-3,5-dichloro-N-methylbenzamide

N-[(2Z,3S)-5-[4-[3-(2-amino-2-oxoethyl)-2-oxopiperidin-1-yl]piperidin-1-yl]-3-(3,4-dichlorophenyl)-2-hydroxyiminopentyl]-3,5-dichloro-N-methylbenzamide (PubChem CID 102379523) has the molecular formula C31H37Cl4N5O4 and a molecular weight of 685.48 g/mol. Its IUPAC name is N-[(2Z,3S)-5-[4-[3-(2-amino-2-oxoethyl)-2-oxopiperidin-1-yl]piperidin-1-yl]-3-(3,4-dichlorophenyl)-2-hydroxyiminopentyl]-3,5-dichloro-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[(2Z,3S)-5-[4-[3-(2-amino-2-oxoethyl)-2-oxopiperidin-1-yl]piperidin-1-yl]-3-(3,4-dichlorophenyl)-2-hydroxyiminopentyl]-3,5-dichloro-N-methylbenzamide
• PubChem CID: 102379523
• Molecular Formula: C31H37Cl4N5O4
• Molecular Weight: 685.48 g/mol
• Exact Mass: 683.16
• IUPAC Name: N-[(2Z,3S)-5-[4-[3-(2-amino-2-oxoethyl)-2-oxopiperidin-1-yl]piperidin-1-yl]-3-(3,4-dichlorophenyl)-2-hydroxyiminopentyl]-3,5-dichloro-N-methylbenzamide
• SMILES: CN(C/C(=N\O)[C@@H](CCN1CCC(N2CCCC(CC(N)=O)C2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C31H37Cl4N5O4/c1-38(30(42)21-13-22(32)17-23(33)14-21)18-28(37-44)25(19-4-5-26(34)27(35)15-19)8-12-39-10-6-24(7-11-39)40-9-2-3-20(31(40)43)16-29(36)41/h4-5,13-15,17,20,24-25,44H,2-3,6-12,16,18H2,1H3,(H2,36,41)/b37-28+/t20?,25-/m0/s1
• InChIKey: STQSRXPOBVIWQN-BLAOIZINSA-N
• XLogP: 5.95
• TPSA: 119.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.48
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2Z,3S)-5-[4-[3-(2-amino-2-oxoethyl)-2-oxopiperidin-1-yl]piperidin-1-yl]-3-(3,4-dichlorophenyl)-2-hydroxyiminopentyl]-3,5-dichloro-N-methylbenzamide?

The IUPAC name of N-[(2Z,3S)-5-[4-[3-(2-amino-2-oxoethyl)-2-oxopiperidin-1-yl]piperidin-1-yl]-3-(3,4-dichlorophenyl)-2-hydroxyiminopentyl]-3,5-dichloro-N-methylbenzamide (CID 102379523) is N-[(2Z,3S)-5-[4-[3-(2-amino-2-oxoethyl)-2-oxopiperidin-1-yl]piperidin-1-yl]-3-(3,4-dichlorophenyl)-2-hydroxyiminopentyl]-3,5-dichloro-N-methylbenzamide.

What is the SMILES notation for N-[(2Z,3S)-5-[4-[3-(2-amino-2-oxoethyl)-2-oxopiperidin-1-yl]piperidin-1-yl]-3-(3,4-dichlorophenyl)-2-hydroxyiminopentyl]-3,5-dichloro-N-methylbenzamide?

The canonical SMILES for N-[(2Z,3S)-5-[4-[3-(2-amino-2-oxoethyl)-2-oxopiperidin-1-yl]piperidin-1-yl]-3-(3,4-dichlorophenyl)-2-hydroxyiminopentyl]-3,5-dichloro-N-methylbenzamide is CN(C/C(=N\O)[C@@H](CCN1CCC(N2CCCC(CC(N)=O)C2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1.

What is the InChIKey of N-[(2Z,3S)-5-[4-[3-(2-amino-2-oxoethyl)-2-oxopiperidin-1-yl]piperidin-1-yl]-3-(3,4-dichlorophenyl)-2-hydroxyiminopentyl]-3,5-dichloro-N-methylbenzamide?

The InChIKey is STQSRXPOBVIWQN-BLAOIZINSA-N. The full InChI is InChI=1S/C31H37Cl4N5O4/c1-38(30(42)21-13-22(32)17-23(33)14-21)18-28(37-44)25(19-4-5-26(34)27(35)15-19)8-12-39-10-6-24(7-11-39)40-9-2-3-20(31(40)43)16-29(36)41/h4-5,13-15,17,20,24-25,44H,2-3,6-12,16,18H2,1H3,(H2,36,41)/b37-28+/t20?,25-/m0/s1.

What are the key properties of N-[(2Z,3S)-5-[4-[3-(2-amino-2-oxoethyl)-2-oxopiperidin-1-yl]piperidin-1-yl]-3-(3,4-dichlorophenyl)-2-hydroxyiminopentyl]-3,5-dichloro-N-methylbenzamide?

N-[(2Z,3S)-5-[4-[3-(2-amino-2-oxoethyl)-2-oxopiperidin-1-yl]piperidin-1-yl]-3-(3,4-dichlorophenyl)-2-hydroxyiminopentyl]-3,5-dichloro-N-methylbenzamide has a molecular weight of 685.48 g/mol, XLogP of 5.95, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2Z,3S)-5-[4-[3-(2-amino-2-oxoethyl)-2-oxopiperidin-1-yl]piperidin-1-yl]-3-(3,4-dichlorophenyl)-2-hydroxyiminopentyl]-3,5-dichloro-N-methylbenzamide is sourced from PubChem (CID 102379523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).