benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate

C34H53N5O9 — CID 142060041

IUPACbenzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CN(C(=O)OC(C)(C)C)C1CCCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C34H53N5O9/c1-22(2)18-26(32(45)47-21-23-12-8-6-9-13-23)37-31(44)27(20-40)38-30(43)25(16-17-28(35)41)36-29(42)19-39(24-14-10-7-11-15-24)33(46)48-34(3,4)5/h6,8-9,12-13,22,24-27,40H,7,10-11,14-21H2,1-5H3,(H2,35,41)(H,36,42)(H,37,44)(H,38,43)/t25-,26-,27-/m0/s1
InChIKeyQJAVDTBQSTYBLU-QKDODKLFSA-N
MW675.82 g/mol
LogP2.06
Rot. Bonds17

About benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate

benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate (PubChem CID 142060041) has the molecular formula C34H53N5O9 and a molecular weight of 675.82 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate
PubChem CID142060041
Molecular FormulaC34H53N5O9
Molecular Weight675.82 g/mol
Exact Mass675.38
IUPAC Namebenzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CN(C(=O)OC(C)(C)C)C1CCCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C34H53N5O9/c1-22(2)18-26(32(45)47-21-23-12-8-6-9-13-23)37-31(44)27(20-40)38-30(43)25(16-17-28(35)41)36-29(42)19-39(24-14-10-7-11-15-24)33(46)48-34(3,4)5/h6,8-9,12-13,22,24-27,40H,7,10-11,14-21H2,1-5H3,(H2,35,41)(H,36,42)(H,37,44)(H,38,43)/t25-,26-,27-/m0/s1
InChIKeyQJAVDTBQSTYBLU-QKDODKLFSA-N
XLogP2.06
TPSA206.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.82
LogP ≤ 52.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

benzyl (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-cyclohexylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate
CID 154533429
benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-cyclohexyloxy-5-oxopentanoyl]amino]-4-methylpentanoate
CID 15940120
benzyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate
CID 10557144
benzyl (2S)-2-[[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 132545282
benzyl (2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylpropyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]pentanoate
CID 138642704
benzyl (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
CID 129388330
benzyl (2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-3-(2-methylphenyl)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoate
CID 22942122
CID 160752563
CID 160752563
methyl 2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetate
CID 131716233
benzyl (2R)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 124647044
benzyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 125276559
tert-butyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate
CID 177315906

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate (CID 142060041) is benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CN(C(=O)OC(C)(C)C)C1CCCCC1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate?
The InChIKey is QJAVDTBQSTYBLU-QKDODKLFSA-N. The full InChI is InChI=1S/C34H53N5O9/c1-22(2)18-26(32(45)47-21-23-12-8-6-9-13-23)37-31(44)27(20-40)38-30(43)25(16-17-28(35)41)36-29(42)19-39(24-14-10-7-11-15-24)33(46)48-34(3,4)5/h6,8-9,12-13,22,24-27,40H,7,10-11,14-21H2,1-5H3,(H2,35,41)(H,36,42)(H,37,44)(H,38,43)/t25-,26-,27-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate?
benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate has a molecular weight of 675.82 g/mol, XLogP of 2.06, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 142060041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).