benzyl (2S)-2-[[(2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate

C40H52N4O8S — CID 10078776

IUPACbenzyl (2S)-2-[[(2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate
SMILESCc1ccc(CSC[C@H](NC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C40H52N4O8S/c1-28-19-21-32(22-20-28)26-53-27-34(36(46)42-29(2)37(47)50-24-30-14-8-6-9-15-30)43-35(45)33(44-39(49)52-40(3,4)5)18-12-13-23-41-38(48)51-25-31-16-10-7-11-17-31/h6-11,14-17,19-22,29,33-34H,12-13,18,23-27H2,1-5H3,(H,41,48)(H,42,46)(H,43,45)(H,44,49)/t29-,33-,34-/m0/s1
InChIKeyZFPIZPFARMNABS-RQBSCEBTSA-N
MW748.94 g/mol
LogP5.95
Rot. Bonds19

About benzyl (2S)-2-[[(2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate

benzyl (2S)-2-[[(2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate (PubChem CID 10078776) has the molecular formula C40H52N4O8S and a molecular weight of 748.94 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate
PubChem CID10078776
Molecular FormulaC40H52N4O8S
Molecular Weight748.94 g/mol
Exact Mass748.35
IUPAC Namebenzyl (2S)-2-[[(2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate
SMILESCc1ccc(CSC[C@H](NC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C40H52N4O8S/c1-28-19-21-32(22-20-28)26-53-27-34(36(46)42-29(2)37(47)50-24-30-14-8-6-9-15-30)43-35(45)33(44-39(49)52-40(3,4)5)18-12-13-23-41-38(48)51-25-31-16-10-7-11-17-31/h6-11,14-17,19-22,29,33-34H,12-13,18,23-27H2,1-5H3,(H,41,48)(H,42,46)(H,43,45)(H,44,49)/t29-,33-,34-/m0/s1
InChIKeyZFPIZPFARMNABS-RQBSCEBTSA-N
XLogP5.95
TPSA161.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.94
LogP ≤ 55.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-[[(2R)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 10440227
benzyl N-[(5S)-6-hydrazinyl-5-[[(2R)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-6-oxohexyl]carbamate
CID 10032656
benzyl 2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175137065
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 99658315
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 175819013
benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propyl]sulfanylpropanoate
CID 11193138
benzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 14752839
benzyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylmethoxybutanoate
CID 175774912
benzyl N-[(5S)-6-[[(2S,3R)-1-[[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-6-oxohexyl]carbamate
CID 131713420
benzyl (2S)-3-methyl-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate
CID 178180173
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[(2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate (CID 10078776) is benzyl (2S)-2-[[(2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[(2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate is Cc1ccc(CSC[C@H](NC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2S)-2-[[(2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate?
The InChIKey is ZFPIZPFARMNABS-RQBSCEBTSA-N. The full InChI is InChI=1S/C40H52N4O8S/c1-28-19-21-32(22-20-28)26-53-27-34(36(46)42-29(2)37(47)50-24-30-14-8-6-9-15-30)43-35(45)33(44-39(49)52-40(3,4)5)18-12-13-23-41-38(48)51-25-31-16-10-7-11-17-31/h6-11,14-17,19-22,29,33-34H,12-13,18,23-27H2,1-5H3,(H,41,48)(H,42,46)(H,43,45)(H,44,49)/t29-,33-,34-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate?
benzyl (2S)-2-[[(2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate has a molecular weight of 748.94 g/mol, XLogP of 5.95, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 10078776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).