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

C35H56N4O7 — CID 10699384

IUPACbenzyl (4R)-5-amino-4-[[(2S)-2-[[2-[2-(dodecanoylamino)cyclohexyl]oxyacetyl]amino]propanoyl]amino]-5-oxopentanoate
SMILESCCCCCCCCCCCC(=O)NC1CCCCC1OCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C35H56N4O7/c1-3-4-5-6-7-8-9-10-14-21-31(40)38-28-19-15-16-20-30(28)45-25-32(41)37-26(2)35(44)39-29(34(36)43)22-23-33(42)46-24-27-17-12-11-13-18-27/h11-13,17-18,26,28-30H,3-10,14-16,19-25H2,1-2H3,(H2,36,43)(H,37,41)(H,38,40)(H,39,44)/t26-,28?,29+,30?/m0/s1
InChIKeyPYIAWIIJKBYWEG-WVZUUVHTSA-N
MW644.85 g/mol
LogP4.35
Rot. Bonds23

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

benzyl (4R)-5-amino-4-[[(2S)-2-[[2-[2-(dodecanoylamino)cyclohexyl]oxyacetyl]amino]propanoyl]amino]-5-oxopentanoate (PubChem CID 10699384) has the molecular formula C35H56N4O7 and a molecular weight of 644.85 g/mol. Its IUPAC name is benzyl (4R)-5-amino-4-[[(2S)-2-[[2-[2-(dodecanoylamino)cyclohexyl]oxyacetyl]amino]propanoyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl (4R)-5-amino-4-[[(2S)-2-[[2-[2-(dodecanoylamino)cyclohexyl]oxyacetyl]amino]propanoyl]amino]-5-oxopentanoate
PubChem CID10699384
Molecular FormulaC35H56N4O7
Molecular Weight644.85 g/mol
Exact Mass644.41
IUPAC Namebenzyl (4R)-5-amino-4-[[(2S)-2-[[2-[2-(dodecanoylamino)cyclohexyl]oxyacetyl]amino]propanoyl]amino]-5-oxopentanoate
SMILESCCCCCCCCCCCC(=O)NC1CCCCC1OCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C35H56N4O7/c1-3-4-5-6-7-8-9-10-14-21-31(40)38-28-19-15-16-20-30(28)45-25-32(41)37-26(2)35(44)39-29(34(36)43)22-23-33(42)46-24-27-17-12-11-13-18-27/h11-13,17-18,26,28-30H,3-10,14-16,19-25H2,1-2H3,(H2,36,43)(H,37,41)(H,38,40)(H,39,44)/t26-,28?,29+,30?/m0/s1
InChIKeyPYIAWIIJKBYWEG-WVZUUVHTSA-N
XLogP4.35
TPSA165.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.85
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyacetyl]amino]propanoyl]amino]-5-oxopentanoate
CID 10554925
benzyl (4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoate
CID 12873811
benzyl (4S)-5-amino-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
CID 7289349
benzyl (4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoate
CID 22814955
(6R)-2,7-diamino-2-[5-amino-4-[[2-[deuterio(phenylmethoxycarbonyl)amino]acetyl]amino]-5-oxopentyl]-6-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3,7-dioxoheptanoic acid
CID 57037806
benzyl (4S)-5-amino-4-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoate
CID 7215195
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 45049798
benzyl 4-acetamido-5-(octylamino)-5-oxopentanoate
CID 4685091
(4R)-5-amino-4-[[(2S)-2-(hexanoylamino)propanoyl]amino]-5-oxopentanoic acid
CID 101061468
benzyl (4R)-5-amino-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoate
CID 22814959
benzyl (4R)-4-[[(2S)-2-[[(2R)-2-[(1R,2S,3S,5S,6R)-2-acetamido-3,5,6-triacetyloxycyclohexyl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate
CID 14393134

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-5-amino-4-[[(2S)-2-[[2-[2-(dodecanoylamino)cyclohexyl]oxyacetyl]amino]propanoyl]amino]-5-oxopentanoate?
The IUPAC name of benzyl (4R)-5-amino-4-[[(2S)-2-[[2-[2-(dodecanoylamino)cyclohexyl]oxyacetyl]amino]propanoyl]amino]-5-oxopentanoate (CID 10699384) is benzyl (4R)-5-amino-4-[[(2S)-2-[[2-[2-(dodecanoylamino)cyclohexyl]oxyacetyl]amino]propanoyl]amino]-5-oxopentanoate.
What is the SMILES notation for benzyl (4R)-5-amino-4-[[(2S)-2-[[2-[2-(dodecanoylamino)cyclohexyl]oxyacetyl]amino]propanoyl]amino]-5-oxopentanoate?
The canonical SMILES for benzyl (4R)-5-amino-4-[[(2S)-2-[[2-[2-(dodecanoylamino)cyclohexyl]oxyacetyl]amino]propanoyl]amino]-5-oxopentanoate is CCCCCCCCCCCC(=O)NC1CCCCC1OCC(=O)N[C@@H](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-(dodecanoylamino)cyclohexyl]oxyacetyl]amino]propanoyl]amino]-5-oxopentanoate?
The InChIKey is PYIAWIIJKBYWEG-WVZUUVHTSA-N. The full InChI is InChI=1S/C35H56N4O7/c1-3-4-5-6-7-8-9-10-14-21-31(40)38-28-19-15-16-20-30(28)45-25-32(41)37-26(2)35(44)39-29(34(36)43)22-23-33(42)46-24-27-17-12-11-13-18-27/h11-13,17-18,26,28-30H,3-10,14-16,19-25H2,1-2H3,(H2,36,43)(H,37,41)(H,38,40)(H,39,44)/t26-,28?,29+,30?/m0/s1.
What are the key properties of benzyl (4R)-5-amino-4-[[(2S)-2-[[2-[2-(dodecanoylamino)cyclohexyl]oxyacetyl]amino]propanoyl]amino]-5-oxopentanoate?
benzyl (4R)-5-amino-4-[[(2S)-2-[[2-[2-(dodecanoylamino)cyclohexyl]oxyacetyl]amino]propanoyl]amino]-5-oxopentanoate has a molecular weight of 644.85 g/mol, XLogP of 4.35, 23 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-5-amino-4-[[(2S)-2-[[2-[2-(dodecanoylamino)cyclohexyl]oxyacetyl]amino]propanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 10699384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).