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

C33H37ClN4O6 — CID 66651771

IUPACtert-butyl 4-[(2S)-2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-3-(4-ethoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)c1ccc(C[C@H](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)/t28-/m0/s1
InChIKeySXWAQMMYOHMVSL-NDEPHWFRSA-N
MW621.13 g/mol
LogP5.00
Rot. Bonds8

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

tert-butyl 4-[(2S)-2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-3-(4-ethoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate (PubChem CID 66651771) has the molecular formula C33H37ClN4O6 and a molecular weight of 621.13 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-3-(4-ethoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-3-(4-ethoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate
PubChem CID66651771
Molecular FormulaC33H37ClN4O6
Molecular Weight621.13 g/mol
Exact Mass620.24
IUPAC Nametert-butyl 4-[(2S)-2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-3-(4-ethoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)c1ccc(C[C@H](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)/t28-/m0/s1
InChIKeySXWAQMMYOHMVSL-NDEPHWFRSA-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

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

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Related Compounds

(4S)-5-oxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid
CID 45140353
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2-chloro-6-methylpyridine-4-carboxamide
CID 89350754
[4-[(2R)-2-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate
CID 57393344
[4-[(2R)-2-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate
CID 57402289
(2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 122521451
methyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 122521693
methyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 122521772
(2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 155807055
methyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 155813553
ethyl 4-[(2S)-2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 24829446
butyl 4-[(2S)-2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 24829447
Methyl 2-[4-[[[1-[(6-chloropyridine-2-carbonyl)amino]cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]-6-fluorobenzoate
CID 46214965

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-3-(4-ethoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-3-(4-ethoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate (CID 66651771) is tert-butyl 4-[(2S)-2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-3-(4-ethoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-3-(4-ethoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-3-(4-ethoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate is CCOC(=O)c1ccc(C[C@H](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-[(2S)-2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-3-(4-ethoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate?
The InChIKey is SXWAQMMYOHMVSL-NDEPHWFRSA-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)/t28-/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-3-(4-ethoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate?
tert-butyl 4-[(2S)-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-[(2S)-2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-3-(4-ethoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 66651771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).