benzyl (4R)-5-amino-4-[[(2S)-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyacetyl]amino]propanoyl]amino]-5-oxopentanoate

C28H42N4O8 — CID 10554925

IUPACbenzyl (4R)-5-amino-4-[[(2S)-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyacetyl]amino]propanoyl]amino]-5-oxopentanoate
SMILESC[C@H](NC(=O)COC1CCCCC1NC(=O)OC(C)(C)C)C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C28H42N4O8/c1-18(26(36)31-21(25(29)35)14-15-24(34)39-16-19-10-6-5-7-11-19)30-23(33)17-38-22-13-9-8-12-20(22)32-27(37)40-28(2,3)4/h5-7,10-11,18,20-22H,8-9,12-17H2,1-4H3,(H2,29,35)(H,30,33)(H,31,36)(H,32,37)/t18-,20?,21+,22?/m0/s1
InChIKeyXYQQUTJVTARBBI-PMJAUZGISA-N
MW562.66 g/mol
LogP1.84
Rot. Bonds13

About benzyl (4R)-5-amino-4-[[(2S)-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyacetyl]amino]propanoyl]amino]-5-oxopentanoate

benzyl (4R)-5-amino-4-[[(2S)-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyacetyl]amino]propanoyl]amino]-5-oxopentanoate (PubChem CID 10554925) has the molecular formula C28H42N4O8 and a molecular weight of 562.66 g/mol. Its IUPAC name is benzyl (4R)-5-amino-4-[[(2S)-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyacetyl]amino]propanoyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl (4R)-5-amino-4-[[(2S)-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyacetyl]amino]propanoyl]amino]-5-oxopentanoate
PubChem CID10554925
Molecular FormulaC28H42N4O8
Molecular Weight562.66 g/mol
Exact Mass562.30
IUPAC Namebenzyl (4R)-5-amino-4-[[(2S)-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyacetyl]amino]propanoyl]amino]-5-oxopentanoate
SMILESC[C@H](NC(=O)COC1CCCCC1NC(=O)OC(C)(C)C)C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C28H42N4O8/c1-18(26(36)31-21(25(29)35)14-15-24(34)39-16-19-10-6-5-7-11-19)30-23(33)17-38-22-13-9-8-12-20(22)32-27(37)40-28(2,3)4/h5-7,10-11,18,20-22H,8-9,12-17H2,1-4H3,(H2,29,35)(H,30,33)(H,31,36)(H,32,37)/t18-,20?,21+,22?/m0/s1
InChIKeyXYQQUTJVTARBBI-PMJAUZGISA-N
XLogP1.84
TPSA175.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.66
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze benzyl (4R)-5-amino-4-[[(2S)-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyacetyl]amino]propanoyl]amino]-5-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (4R)-5-amino-5-oxo-4-[[(2S)-2-[[2-[(1R,2R)-2-(phenylcarbamoylamino)cyclohexyl]oxyacetyl]amino]propanoyl]amino]pentanoate
CID 54322606
benzyl (4R)-5-amino-4-[[(2S)-2-[[2-[2-(dodecanoylamino)cyclohexyl]oxyacetyl]amino]propanoyl]amino]-5-oxopentanoate
CID 10699384
benzyl (4S)-5-amino-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
CID 7289349
benzyl 5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 3785894
(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 11036964
5-O-benzyl 1-O-methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanedioate
CID 118896855
benzyl (3R)-4-amino-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate
CID 70626757
benzyl (4R)-5-amino-4-[[(2R)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoate
CID 98607552
tert-butyl N-[(1S,2S)-2-phenylmethoxycyclopentyl]carbamate
CID 58216148
benzyl (4R)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 160866329
benzyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 59029639
benzyl (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
CID 129388330

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-5-amino-4-[[(2S)-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyacetyl]amino]propanoyl]amino]-5-oxopentanoate?
The IUPAC name of benzyl (4R)-5-amino-4-[[(2S)-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyacetyl]amino]propanoyl]amino]-5-oxopentanoate (CID 10554925) is benzyl (4R)-5-amino-4-[[(2S)-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyacetyl]amino]propanoyl]amino]-5-oxopentanoate.
What is the SMILES notation for benzyl (4R)-5-amino-4-[[(2S)-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyacetyl]amino]propanoyl]amino]-5-oxopentanoate?
The canonical SMILES for benzyl (4R)-5-amino-4-[[(2S)-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyacetyl]amino]propanoyl]amino]-5-oxopentanoate is C[C@H](NC(=O)COC1CCCCC1NC(=O)OC(C)(C)C)C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(N)=O.
What is the InChIKey of benzyl (4R)-5-amino-4-[[(2S)-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyacetyl]amino]propanoyl]amino]-5-oxopentanoate?
The InChIKey is XYQQUTJVTARBBI-PMJAUZGISA-N. The full InChI is InChI=1S/C28H42N4O8/c1-18(26(36)31-21(25(29)35)14-15-24(34)39-16-19-10-6-5-7-11-19)30-23(33)17-38-22-13-9-8-12-20(22)32-27(37)40-28(2,3)4/h5-7,10-11,18,20-22H,8-9,12-17H2,1-4H3,(H2,29,35)(H,30,33)(H,31,36)(H,32,37)/t18-,20?,21+,22?/m0/s1.
What are the key properties of benzyl (4R)-5-amino-4-[[(2S)-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyacetyl]amino]propanoyl]amino]-5-oxopentanoate?
benzyl (4R)-5-amino-4-[[(2S)-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyacetyl]amino]propanoyl]amino]-5-oxopentanoate has a molecular weight of 562.66 g/mol, XLogP of 1.84, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-5-amino-4-[[(2S)-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyacetyl]amino]propanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 10554925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).