benzyl 4-[[4-[(2S)-3-ethoxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl]carbamoyl]piperidine-1-carboxylate

C37H44N4O8S — CID 20686891

IUPACbenzyl 4-[[4-[(2S)-3-ethoxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCCOC(=O)[C@H](Cc1ccc(NC(=O)C2CCN(C(=O)OCc3ccccc3)CC2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C37H44N4O8S/c1-3-48-36(44)32(39-35(43)33-10-7-21-41(33)50(46,47)31-17-11-26(2)12-18-31)24-27-13-15-30(16-14-27)38-34(42)29-19-22-40(23-20-29)37(45)49-25-28-8-5-4-6-9-28/h4-6,8-9,11-18,29,32-33H,3,7,10,19-25H2,1-2H3,(H,38,42)(H,39,43)/t32-,33-/m0/s1
InChIKeyZRWGRMCCEHQEMR-LQJZCPKCSA-N
MW704.85 g/mol
LogP4.43
Rot. Bonds12

About benzyl 4-[[4-[(2S)-3-ethoxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl]carbamoyl]piperidine-1-carboxylate

benzyl 4-[[4-[(2S)-3-ethoxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 20686891) has the molecular formula C37H44N4O8S and a molecular weight of 704.85 g/mol. Its IUPAC name is benzyl 4-[[4-[(2S)-3-ethoxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[4-[(2S)-3-ethoxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl]carbamoyl]piperidine-1-carboxylate
PubChem CID20686891
Molecular FormulaC37H44N4O8S
Molecular Weight704.85 g/mol
Exact Mass704.29
IUPAC Namebenzyl 4-[[4-[(2S)-3-ethoxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCCOC(=O)[C@H](Cc1ccc(NC(=O)C2CCN(C(=O)OCc3ccccc3)CC2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C37H44N4O8S/c1-3-48-36(44)32(39-35(43)33-10-7-21-41(33)50(46,47)31-17-11-26(2)12-18-31)24-27-13-15-30(16-14-27)38-34(42)29-19-22-40(23-20-29)37(45)49-25-28-8-5-4-6-9-28/h4-6,8-9,11-18,29,32-33H,3,7,10,19-25H2,1-2H3,(H,38,42)(H,39,43)/t32-,33-/m0/s1
InChIKeyZRWGRMCCEHQEMR-LQJZCPKCSA-N
XLogP4.43
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.85
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl 4-[(4-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 75365789
methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(phenylmethoxycarbonylamino)ethylamino]phenyl]propanoate
CID 70052601
(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 18714233
(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenylpropylcarbamothioylamino)phenyl]propanoic acid
CID 87878003
benzyl 2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]-3-phenylpropanoate
CID 69414241
2-[4-[(2S)-3-methoxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenoxy]benzoic acid
CID 54173961
methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]propanoate
CID 18338270
(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-phenylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
CID 10077612
[4-[(2S)-3-cyclopentyloxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate
CID 10349008
(2S)-3-(4-methoxyphenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129666
(2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129661
2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenoxy]benzoic acid
CID 54558622

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[4-[(2S)-3-ethoxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[4-[(2S)-3-ethoxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl]carbamoyl]piperidine-1-carboxylate (CID 20686891) is benzyl 4-[[4-[(2S)-3-ethoxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[4-[(2S)-3-ethoxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[4-[(2S)-3-ethoxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl]carbamoyl]piperidine-1-carboxylate is CCOC(=O)[C@H](Cc1ccc(NC(=O)C2CCN(C(=O)OCc3ccccc3)CC2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of benzyl 4-[[4-[(2S)-3-ethoxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is ZRWGRMCCEHQEMR-LQJZCPKCSA-N. The full InChI is InChI=1S/C37H44N4O8S/c1-3-48-36(44)32(39-35(43)33-10-7-21-41(33)50(46,47)31-17-11-26(2)12-18-31)24-27-13-15-30(16-14-27)38-34(42)29-19-22-40(23-20-29)37(45)49-25-28-8-5-4-6-9-28/h4-6,8-9,11-18,29,32-33H,3,7,10,19-25H2,1-2H3,(H,38,42)(H,39,43)/t32-,33-/m0/s1.
What are the key properties of benzyl 4-[[4-[(2S)-3-ethoxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl]carbamoyl]piperidine-1-carboxylate?
benzyl 4-[[4-[(2S)-3-ethoxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 704.85 g/mol, XLogP of 4.43, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[4-[(2S)-3-ethoxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 20686891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).