benzyl (2S)-2-[[1,3-bis(benzylsulfanyl)propan-2-yl-(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoate

C42H44N2O3S2 — CID 86586954

IUPACbenzyl (2S)-2-[[1,3-bis(benzylsulfanyl)propan-2-yl-(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoate
SMILESO=C(OCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)N(CCc1ccccc1)C(CSCc1ccccc1)CSCc1ccccc1
InChIInChI=1S/C42H44N2O3S2/c45-41(47-29-36-20-10-3-11-21-36)40(28-35-18-8-2-9-19-35)43-42(46)44(27-26-34-16-6-1-7-17-34)39(32-48-30-37-22-12-4-13-23-37)33-49-31-38-24-14-5-15-25-38/h1-25,39-40H,26-33H2,(H,43,46)/t40-/m0/s1
InChIKeyHJOLIKIBYPPCEF-FAIXQHPJSA-N
MW688.96 g/mol
LogP8.83
Rot. Bonds18

About benzyl (2S)-2-[[1,3-bis(benzylsulfanyl)propan-2-yl-(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoate

benzyl (2S)-2-[[1,3-bis(benzylsulfanyl)propan-2-yl-(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoate (PubChem CID 86586954) has the molecular formula C42H44N2O3S2 and a molecular weight of 688.96 g/mol. Its IUPAC name is benzyl (2S)-2-[[1,3-bis(benzylsulfanyl)propan-2-yl-(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[1,3-bis(benzylsulfanyl)propan-2-yl-(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoate
PubChem CID86586954
Molecular FormulaC42H44N2O3S2
Molecular Weight688.96 g/mol
Exact Mass688.28
IUPAC Namebenzyl (2S)-2-[[1,3-bis(benzylsulfanyl)propan-2-yl-(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoate
SMILESO=C(OCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)N(CCc1ccccc1)C(CSCc1ccccc1)CSCc1ccccc1
InChIInChI=1S/C42H44N2O3S2/c45-41(47-29-36-20-10-3-11-21-36)40(28-35-18-8-2-9-19-35)43-42(46)44(27-26-34-16-6-1-7-17-34)39(32-48-30-37-22-12-4-13-23-37)33-49-31-38-24-14-5-15-25-38/h1-25,39-40H,26-33H2,(H,43,46)/t40-/m0/s1
InChIKeyHJOLIKIBYPPCEF-FAIXQHPJSA-N
XLogP8.83
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.96
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
benzyl 2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate
CID 18988027
benzyl (2S)-2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate
CID 22858686
benzyl (2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate
CID 90716614
benzyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 70603822
[[(2S)-3-(4-methylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid
CID 139716233
(4-chlorophenyl)methyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 3916130
benzyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-[4-(4-phenylphenyl)phenyl]propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate
CID 18393222
benzyl (2S)-2-[[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]carbamoylamino]acetyl]amino]-3-phenylpropanoate
CID 11104238
benzyl N-[(2R)-3-benzylsulfanyl-1-hydrazinyl-1-oxopropan-2-yl]carbamate
CID 90470498
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[1,3-bis(benzylsulfanyl)propan-2-yl-(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-[[1,3-bis(benzylsulfanyl)propan-2-yl-(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoate (CID 86586954) is benzyl (2S)-2-[[1,3-bis(benzylsulfanyl)propan-2-yl-(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[[1,3-bis(benzylsulfanyl)propan-2-yl-(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-[[1,3-bis(benzylsulfanyl)propan-2-yl-(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoate is O=C(OCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)N(CCc1ccccc1)C(CSCc1ccccc1)CSCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[1,3-bis(benzylsulfanyl)propan-2-yl-(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoate?
The InChIKey is HJOLIKIBYPPCEF-FAIXQHPJSA-N. The full InChI is InChI=1S/C42H44N2O3S2/c45-41(47-29-36-20-10-3-11-21-36)40(28-35-18-8-2-9-19-35)43-42(46)44(27-26-34-16-6-1-7-17-34)39(32-48-30-37-22-12-4-13-23-37)33-49-31-38-24-14-5-15-25-38/h1-25,39-40H,26-33H2,(H,43,46)/t40-/m0/s1.
What are the key properties of benzyl (2S)-2-[[1,3-bis(benzylsulfanyl)propan-2-yl-(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoate?
benzyl (2S)-2-[[1,3-bis(benzylsulfanyl)propan-2-yl-(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoate has a molecular weight of 688.96 g/mol, XLogP of 8.83, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[1,3-bis(benzylsulfanyl)propan-2-yl-(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 86586954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).