benzyl (2R)-1-[(2R,3R)-4-[(5-benzylthiophen-3-yl)methylamino]-2,3-dihydroxy-4-oxobutanoyl]-2-phenylpiperidine-4-carboxylate

C35H36N2O6S — CID 59365218

IUPACbenzyl (2R)-1-[(2R,3R)-4-[(5-benzylthiophen-3-yl)methylamino]-2,3-dihydroxy-4-oxobutanoyl]-2-phenylpiperidine-4-carboxylate
SMILESO=C(OCc1ccccc1)C1CCN(C(=O)[C@H](O)[C@@H](O)C(=O)NCc2csc(Cc3ccccc3)c2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C35H36N2O6S/c38-31(33(40)36-21-26-19-29(44-23-26)18-24-10-4-1-5-11-24)32(39)34(41)37-17-16-28(20-30(37)27-14-8-3-9-15-27)35(42)43-22-25-12-6-2-7-13-25/h1-15,19,23,28,30-32,38-39H,16-18,20-22H2,(H,36,40)/t28?,30-,31-,32-/m1/s1
InChIKeyGPKZHJFYPQOPJP-RGUFWDHRSA-N
MW612.75 g/mol
LogP4.40
Rot. Bonds11

About benzyl (2R)-1-[(2R,3R)-4-[(5-benzylthiophen-3-yl)methylamino]-2,3-dihydroxy-4-oxobutanoyl]-2-phenylpiperidine-4-carboxylate

benzyl (2R)-1-[(2R,3R)-4-[(5-benzylthiophen-3-yl)methylamino]-2,3-dihydroxy-4-oxobutanoyl]-2-phenylpiperidine-4-carboxylate (PubChem CID 59365218) has the molecular formula C35H36N2O6S and a molecular weight of 612.75 g/mol. Its IUPAC name is benzyl (2R)-1-[(2R,3R)-4-[(5-benzylthiophen-3-yl)methylamino]-2,3-dihydroxy-4-oxobutanoyl]-2-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-1-[(2R,3R)-4-[(5-benzylthiophen-3-yl)methylamino]-2,3-dihydroxy-4-oxobutanoyl]-2-phenylpiperidine-4-carboxylate
PubChem CID59365218
Molecular FormulaC35H36N2O6S
Molecular Weight612.75 g/mol
Exact Mass612.23
IUPAC Namebenzyl (2R)-1-[(2R,3R)-4-[(5-benzylthiophen-3-yl)methylamino]-2,3-dihydroxy-4-oxobutanoyl]-2-phenylpiperidine-4-carboxylate
SMILESO=C(OCc1ccccc1)C1CCN(C(=O)[C@H](O)[C@@H](O)C(=O)NCc2csc(Cc3ccccc3)c2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C35H36N2O6S/c38-31(33(40)36-21-26-19-29(44-23-26)18-24-10-4-1-5-11-24)32(39)34(41)37-17-16-28(20-30(37)27-14-8-3-9-15-27)35(42)43-22-25-12-6-2-7-13-25/h1-15,19,23,28,30-32,38-39H,16-18,20-22H2,(H,36,40)/t28?,30-,31-,32-/m1/s1
InChIKeyGPKZHJFYPQOPJP-RGUFWDHRSA-N
XLogP4.40
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.75
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;ethane
CID 143479266
(2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-[2-(4-methylphenyl)pyrrolidin-1-yl]-4-oxobutanamide
CID 11705898
(3R)-N-[(5-benzylthiophen-2-yl)methyl]-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
CID 143153832
N-benzyl-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
CID 73048238
(2R,3R)-N-[[4-(2-aminophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
CID 70329650
benzyl (3S)-4-[(2R,3R)-4-[(4-benzyl-1,3-thiazol-2-yl)methylamino]-2,3-dihydroxy-4-oxobutanoyl]-3-methylpiperazine-1-carboxylate
CID 149235566
2-[(2R)-1-[(2R,3R)-4-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]pyrrolidin-2-yl]-2-methyl-3H-1,3-thiazole-4-carboxylic acid
CID 143479269
(2R,3R)-N-[(5-benzyl-2,3-dihydrothiophen-2-yl)methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
CID 70329937
(2R,3R)-N-[2-[4-[(2,4-difluorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
CID 58751842
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
(2R,3R)-N-[[4-(3-bromothiophen-2-yl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
CID 143479525
(Z)-2-amino-3-[[(2R)-1-[(2R,3R)-4-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]pyrrolidin-2-yl]-fluoromethyl]sulfanylprop-2-enoic acid
CID 70329578

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-1-[(2R,3R)-4-[(5-benzylthiophen-3-yl)methylamino]-2,3-dihydroxy-4-oxobutanoyl]-2-phenylpiperidine-4-carboxylate?
The IUPAC name of benzyl (2R)-1-[(2R,3R)-4-[(5-benzylthiophen-3-yl)methylamino]-2,3-dihydroxy-4-oxobutanoyl]-2-phenylpiperidine-4-carboxylate (CID 59365218) is benzyl (2R)-1-[(2R,3R)-4-[(5-benzylthiophen-3-yl)methylamino]-2,3-dihydroxy-4-oxobutanoyl]-2-phenylpiperidine-4-carboxylate.
What is the SMILES notation for benzyl (2R)-1-[(2R,3R)-4-[(5-benzylthiophen-3-yl)methylamino]-2,3-dihydroxy-4-oxobutanoyl]-2-phenylpiperidine-4-carboxylate?
The canonical SMILES for benzyl (2R)-1-[(2R,3R)-4-[(5-benzylthiophen-3-yl)methylamino]-2,3-dihydroxy-4-oxobutanoyl]-2-phenylpiperidine-4-carboxylate is O=C(OCc1ccccc1)C1CCN(C(=O)[C@H](O)[C@@H](O)C(=O)NCc2csc(Cc3ccccc3)c2)[C@@H](c2ccccc2)C1.
What is the InChIKey of benzyl (2R)-1-[(2R,3R)-4-[(5-benzylthiophen-3-yl)methylamino]-2,3-dihydroxy-4-oxobutanoyl]-2-phenylpiperidine-4-carboxylate?
The InChIKey is GPKZHJFYPQOPJP-RGUFWDHRSA-N. The full InChI is InChI=1S/C35H36N2O6S/c38-31(33(40)36-21-26-19-29(44-23-26)18-24-10-4-1-5-11-24)32(39)34(41)37-17-16-28(20-30(37)27-14-8-3-9-15-27)35(42)43-22-25-12-6-2-7-13-25/h1-15,19,23,28,30-32,38-39H,16-18,20-22H2,(H,36,40)/t28?,30-,31-,32-/m1/s1.
What are the key properties of benzyl (2R)-1-[(2R,3R)-4-[(5-benzylthiophen-3-yl)methylamino]-2,3-dihydroxy-4-oxobutanoyl]-2-phenylpiperidine-4-carboxylate?
benzyl (2R)-1-[(2R,3R)-4-[(5-benzylthiophen-3-yl)methylamino]-2,3-dihydroxy-4-oxobutanoyl]-2-phenylpiperidine-4-carboxylate has a molecular weight of 612.75 g/mol, XLogP of 4.40, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-1-[(2R,3R)-4-[(5-benzylthiophen-3-yl)methylamino]-2,3-dihydroxy-4-oxobutanoyl]-2-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 59365218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).