benzyl 5-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]thiophene-2-carboxylate

C25H33N3O6S — CID 164741231

IUPACbenzyl 5-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]thiophene-2-carboxylate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)Nc1ccc(C(=O)OCc2ccccc2)s1
InChIInChI=1S/C25H33N3O6S/c1-15(2)20(28-24(32)34-25(4,5)6)22(30)26-16(3)21(29)27-19-13-12-18(35-19)23(31)33-14-17-10-8-7-9-11-17/h7-13,15-16,20H,14H2,1-6H3,(H,26,30)(H,27,29)(H,28,32)/t16-,20-/m0/s1
InChIKeyQLENUOVZVMLVHF-JXFKEZNVSA-N
MW503.62 g/mol
LogP4.10
Rot. Bonds9

About benzyl 5-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]thiophene-2-carboxylate

benzyl 5-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]thiophene-2-carboxylate (PubChem CID 164741231) has the molecular formula C25H33N3O6S and a molecular weight of 503.62 g/mol. Its IUPAC name is benzyl 5-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]thiophene-2-carboxylate
PubChem CID164741231
Molecular FormulaC25H33N3O6S
Molecular Weight503.62 g/mol
Exact Mass503.21
IUPAC Namebenzyl 5-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]thiophene-2-carboxylate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)Nc1ccc(C(=O)OCc2ccccc2)s1
InChIInChI=1S/C25H33N3O6S/c1-15(2)20(28-24(32)34-25(4,5)6)22(30)26-16(3)21(29)27-19-13-12-18(35-19)23(31)33-14-17-10-8-7-9-11-17/h7-13,15-16,20H,14H2,1-6H3,(H,26,30)(H,27,29)(H,28,32)/t16-,20-/m0/s1
InChIKeyQLENUOVZVMLVHF-JXFKEZNVSA-N
XLogP4.10
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]propanoate
CID 46210859
benzyl N-[(2S)-1-[[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 3011040
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-(2-phenylhydrazinyl)propan-2-yl]amino]butan-2-yl]carbamate
CID 11047099
benzyl 4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 21327044
benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189
benzyl 3-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]quinoline-2-carboxylate
CID 177053257
benzyl 2-cyclopropyl-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate
CID 11795522
benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate
CID 59680880
tert-butyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate;tert-butyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate;molecular hydrogen
CID 158394457
tert-butyl N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 164512763
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(prop-2-ynylcarbamoyloxymethyl)anilino]propan-2-yl]amino]butan-2-yl]carbamate
CID 130361296
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]thiophene-2-carboxylate?
The IUPAC name of benzyl 5-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]thiophene-2-carboxylate (CID 164741231) is benzyl 5-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for benzyl 5-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]thiophene-2-carboxylate?
The canonical SMILES for benzyl 5-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]thiophene-2-carboxylate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)Nc1ccc(C(=O)OCc2ccccc2)s1.
What is the InChIKey of benzyl 5-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]thiophene-2-carboxylate?
The InChIKey is QLENUOVZVMLVHF-JXFKEZNVSA-N. The full InChI is InChI=1S/C25H33N3O6S/c1-15(2)20(28-24(32)34-25(4,5)6)22(30)26-16(3)21(29)27-19-13-12-18(35-19)23(31)33-14-17-10-8-7-9-11-17/h7-13,15-16,20H,14H2,1-6H3,(H,26,30)(H,27,29)(H,28,32)/t16-,20-/m0/s1.
What are the key properties of benzyl 5-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]thiophene-2-carboxylate?
benzyl 5-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]thiophene-2-carboxylate has a molecular weight of 503.62 g/mol, XLogP of 4.10, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 164741231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).