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

C42H56N4O8S — CID 10440227

IUPACbenzyl (2S)-2-[[(2R)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCc1ccc(CSC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C42H56N4O8S/c1-29(2)36(46-41(51)54-42(4,5)6)38(48)45-35(28-55-27-33-22-20-30(3)21-23-33)37(47)44-34(39(49)52-25-31-15-9-7-10-16-31)19-13-14-24-43-40(50)53-26-32-17-11-8-12-18-32/h7-12,15-18,20-23,29,34-36H,13-14,19,24-28H2,1-6H3,(H,43,50)(H,44,47)(H,45,48)(H,46,51)/t34-,35-,36-/m0/s1
InChIKeyXETWNCHJUAIIEW-KVBYWJEESA-N
MW777.00 g/mol
LogP6.59
Rot. Bonds20

About 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

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 (PubChem CID 10440227) has the molecular formula C42H56N4O8S and a molecular weight of 777.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2R)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
PubChem CID10440227
Molecular FormulaC42H56N4O8S
Molecular Weight777.00 g/mol
Exact Mass776.38
IUPAC Namebenzyl (2S)-2-[[(2R)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCc1ccc(CSC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C42H56N4O8S/c1-29(2)36(46-41(51)54-42(4,5)6)38(48)45-35(28-55-27-33-22-20-30(3)21-23-33)37(47)44-34(39(49)52-25-31-15-9-7-10-16-31)19-13-14-24-43-40(50)53-26-32-17-11-8-12-18-32/h7-12,15-18,20-23,29,34-36H,13-14,19,24-28H2,1-6H3,(H,43,50)(H,44,47)(H,45,48)(H,46,51)/t34-,35-,36-/m0/s1
InChIKeyXETWNCHJUAIIEW-KVBYWJEESA-N
XLogP6.59
TPSA161.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.00
LogP ≤ 56.59
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'}

Analyze 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 with MolForge

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Related Compounds

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 (2S)-2-[[(2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate
CID 10078776
benzyl 2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175137065
benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 99658315
benzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 14752839
benzyl (2S)-6-[[(2R)-4-amino-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-oxobutanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate
CID 10919558
benzyl (2S)-3-methyl-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate
CID 178180173
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 175819013
benzyl N-[(2S)-3-methyl-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]hexan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 102274146
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 24777678
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(CSC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is XETWNCHJUAIIEW-KVBYWJEESA-N. The full InChI is InChI=1S/C42H56N4O8S/c1-29(2)36(46-41(51)54-42(4,5)6)38(48)45-35(28-55-27-33-22-20-30(3)21-23-33)37(47)44-34(39(49)52-25-31-15-9-7-10-16-31)19-13-14-24-43-40(50)53-26-32-17-11-8-12-18-32/h7-12,15-18,20-23,29,34-36H,13-14,19,24-28H2,1-6H3,(H,43,50)(H,44,47)(H,45,48)(H,46,51)/t34-,35-,36-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 777.00 g/mol, XLogP of 6.59, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10440227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).