tert-butyl 4-[2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-3-(4-ethoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate

C33H37ClN4O6 — CID 66651772

IUPACtert-butyl 4-[2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-3-(4-ethoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)c1ccc(CC(NC(=O)c2cc(Cl)cc(-c3ccccc3)n2)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C33H37ClN4O6/c1-5-43-31(41)24-13-11-22(12-14-24)19-28(30(40)37-15-17-38(18-16-37)32(42)44-33(2,3)4)36-29(39)27-21-25(34)20-26(35-27)23-9-7-6-8-10-23/h6-14,20-21,28H,5,15-19H2,1-4H3,(H,36,39)
InChIKeySXWAQMMYOHMVSL-UHFFFAOYSA-N
MW621.13 g/mol
LogP5.00
Rot. Bonds8

About tert-butyl 4-[2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-3-(4-ethoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-3-(4-ethoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate (PubChem CID 66651772) has the molecular formula C33H37ClN4O6 and a molecular weight of 621.13 g/mol. Its IUPAC name is tert-butyl 4-[2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-3-(4-ethoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-3-(4-ethoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate
PubChem CID66651772
Molecular FormulaC33H37ClN4O6
Molecular Weight621.13 g/mol
Exact Mass620.24
IUPAC Nametert-butyl 4-[2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-3-(4-ethoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)c1ccc(CC(NC(=O)c2cc(Cl)cc(-c3ccccc3)n2)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C33H37ClN4O6/c1-5-43-31(41)24-13-11-22(12-14-24)19-28(30(40)37-15-17-38(18-16-37)32(42)44-33(2,3)4)36-29(39)27-21-25(34)20-26(35-27)23-9-7-6-8-10-23/h6-14,20-21,28H,5,15-19H2,1-4H3,(H,36,39)
InChIKeySXWAQMMYOHMVSL-UHFFFAOYSA-N
XLogP5.00
TPSA118.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.13
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-3-(4-ethoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-3-(4-ethoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate (CID 66651772) is tert-butyl 4-[2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-3-(4-ethoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-3-(4-ethoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-3-(4-ethoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate is CCOC(=O)c1ccc(CC(NC(=O)c2cc(Cl)cc(-c3ccccc3)n2)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-3-(4-ethoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate?
The InChIKey is SXWAQMMYOHMVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN4O6/c1-5-43-31(41)24-13-11-22(12-14-24)19-28(30(40)37-15-17-38(18-16-37)32(42)44-33(2,3)4)36-29(39)27-21-25(34)20-26(35-27)23-9-7-6-8-10-23/h6-14,20-21,28H,5,15-19H2,1-4H3,(H,36,39).
What are the key properties of tert-butyl 4-[2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-3-(4-ethoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-3-(4-ethoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate has a molecular weight of 621.13 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-3-(4-ethoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 66651772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).