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

C35H52N6O7S — CID 10032656

IUPACbenzyl 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
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)NN)cc1
InChIInChI=1S/C35H52N6O7S/c1-23(2)29(40-34(46)48-35(4,5)6)32(44)39-28(22-49-21-26-17-15-24(3)16-18-26)30(42)38-27(31(43)41-36)14-10-11-19-37-33(45)47-20-25-12-8-7-9-13-25/h7-9,12-13,15-18,23,27-29H,10-11,14,19-22,36H2,1-6H3,(H,37,45)(H,38,42)(H,39,44)(H,40,46)(H,41,43)/t27-,28-,29-/m0/s1
InChIKeyKPLKWPAXLRYUSU-AWCRTANDSA-N
MW700.90 g/mol
LogP3.83
Rot. Bonds18

About 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

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 (PubChem CID 10032656) has the molecular formula C35H52N6O7S and a molecular weight of 700.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID10032656
Molecular FormulaC35H52N6O7S
Molecular Weight700.90 g/mol
Exact Mass700.36
IUPAC Namebenzyl 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
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)NN)cc1
InChIInChI=1S/C35H52N6O7S/c1-23(2)29(40-34(46)48-35(4,5)6)32(44)39-28(22-49-21-26-17-15-24(3)16-18-26)30(42)38-27(31(43)41-36)14-10-11-19-37-33(45)47-20-25-12-8-7-9-13-25/h7-9,12-13,15-18,23,27-29H,10-11,14,19-22,36H2,1-6H3,(H,37,45)(H,38,42)(H,39,44)(H,40,46)(H,41,43)/t27-,28-,29-/m0/s1
InChIKeyKPLKWPAXLRYUSU-AWCRTANDSA-N
XLogP3.83
TPSA189.98 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.90
LogP ≤ 53.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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 (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 (2S)-3-methyl-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate
CID 178180173
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 (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
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
methyl (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 71457587
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
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 175819013
benzyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylmethoxybutanoate
CID 175774912

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)NN)cc1.
What is the InChIKey of 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?
The InChIKey is KPLKWPAXLRYUSU-AWCRTANDSA-N. The full InChI is InChI=1S/C35H52N6O7S/c1-23(2)29(40-34(46)48-35(4,5)6)32(44)39-28(22-49-21-26-17-15-24(3)16-18-26)30(42)38-27(31(43)41-36)14-10-11-19-37-33(45)47-20-25-12-8-7-9-13-25/h7-9,12-13,15-18,23,27-29H,10-11,14,19-22,36H2,1-6H3,(H,37,45)(H,38,42)(H,39,44)(H,40,46)(H,41,43)/t27-,28-,29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 700.90 g/mol, XLogP of 3.83, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10032656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).