N-[3-[5-[3-(2-amino-1-chloro-2-oxoethyl)-4-(morpholine-4-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4-tert-butylbenzamide

C37H40ClN5O5 — CID 137354074

About N-[3-[5-[3-(2-amino-1-chloro-2-oxoethyl)-4-(morpholine-4-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4-tert-butylbenzamide

N-[3-[5-[3-(2-amino-1-chloro-2-oxoethyl)-4-(morpholine-4-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4-tert-butylbenzamide (PubChem CID 137354074) has the molecular formula C37H40ClN5O5 and a molecular weight of 670.21 g/mol. Its IUPAC name is N-[3-[5-[3-(2-amino-1-chloro-2-oxoethyl)-4-(morpholine-4-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4-tert-butylbenzamide.

Molecular Properties

• Compound Name: N-[3-[5-[3-(2-amino-1-chloro-2-oxoethyl)-4-(morpholine-4-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4-tert-butylbenzamide
• PubChem CID: 137354074
• Molecular Formula: C37H40ClN5O5
• Molecular Weight: 670.21 g/mol
• Exact Mass: 669.27
• IUPAC Name: N-[3-[5-[3-(2-amino-1-chloro-2-oxoethyl)-4-(morpholine-4-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4-tert-butylbenzamide
• SMILES: Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cc(Nc2ccc(C(=O)N3CCOCC3)c(C(Cl)C(N)=O)c2)c(=O)n(C)c1
• InChI: InChI=1S/C37H40ClN5O5/c1-22-27(7-6-8-30(22)41-34(45)23-9-11-25(12-10-23)37(2,3)4)24-19-31(36(47)42(5)21-24)40-26-13-14-28(29(20-26)32(38)33(39)44)35(46)43-15-17-48-18-16-43/h6-14,19-21,32,40H,15-18H2,1-5H3,(H2,39,44)(H,41,45)
• InChIKey: IUQDMAJXUYVRNM-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 135.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.21
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[3-(2-amino-1-chloro-2-oxoethyl)-4-(morpholine-4-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4-tert-butylbenzamide?

The IUPAC name of N-[3-[5-[3-(2-amino-1-chloro-2-oxoethyl)-4-(morpholine-4-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4-tert-butylbenzamide (CID 137354074) is N-[3-[5-[3-(2-amino-1-chloro-2-oxoethyl)-4-(morpholine-4-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4-tert-butylbenzamide.

What is the SMILES notation for N-[3-[5-[3-(2-amino-1-chloro-2-oxoethyl)-4-(morpholine-4-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4-tert-butylbenzamide?

The canonical SMILES for N-[3-[5-[3-(2-amino-1-chloro-2-oxoethyl)-4-(morpholine-4-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4-tert-butylbenzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cc(Nc2ccc(C(=O)N3CCOCC3)c(C(Cl)C(N)=O)c2)c(=O)n(C)c1.

What is the InChIKey of N-[3-[5-[3-(2-amino-1-chloro-2-oxoethyl)-4-(morpholine-4-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4-tert-butylbenzamide?

The InChIKey is IUQDMAJXUYVRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40ClN5O5/c1-22-27(7-6-8-30(22)41-34(45)23-9-11-25(12-10-23)37(2,3)4)24-19-31(36(47)42(5)21-24)40-26-13-14-28(29(20-26)32(38)33(39)44)35(46)43-15-17-48-18-16-43/h6-14,19-21,32,40H,15-18H2,1-5H3,(H2,39,44)(H,41,45).

What are the key properties of N-[3-[5-[3-(2-amino-1-chloro-2-oxoethyl)-4-(morpholine-4-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4-tert-butylbenzamide?

N-[3-[5-[3-(2-amino-1-chloro-2-oxoethyl)-4-(morpholine-4-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4-tert-butylbenzamide has a molecular weight of 670.21 g/mol, XLogP of 5.89, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[3-(2-amino-1-chloro-2-oxoethyl)-4-(morpholine-4-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 137354074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).