benzyl (2R)-5-[[(2S)-3-[(2R)-2-amino-3-methoxy-3-oxopropoxy]-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-2-(tetradecanoylamino)pentanoate

C34H55N3O9 — CID 118668585

IUPACbenzyl (2R)-5-[[(2S)-3-[(2R)-2-amino-3-methoxy-3-oxopropoxy]-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-2-(tetradecanoylamino)pentanoate
SMILESCCCCCCCCCCCCCC(=O)N[C@H](CCC(=O)N[C@@H](COC[C@@H](N)C(=O)OC)C(=O)OC)C(=O)OCc1ccccc1
InChIInChI=1S/C34H55N3O9/c1-4-5-6-7-8-9-10-11-12-13-17-20-30(38)36-28(34(42)46-23-26-18-15-14-16-19-26)21-22-31(39)37-29(33(41)44-3)25-45-24-27(35)32(40)43-2/h14-16,18-19,27-29H,4-13,17,20-25,35H2,1-3H3,(H,36,38)(H,37,39)/t27-,28-,29+/m1/s1
InChIKeyPQRNBOKYOAJSDH-NLDZOOGBSA-N
MW649.83 g/mol
LogP3.87
Rot. Bonds26

About benzyl (2R)-5-[[(2S)-3-[(2R)-2-amino-3-methoxy-3-oxopropoxy]-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-2-(tetradecanoylamino)pentanoate

benzyl (2R)-5-[[(2S)-3-[(2R)-2-amino-3-methoxy-3-oxopropoxy]-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-2-(tetradecanoylamino)pentanoate (PubChem CID 118668585) has the molecular formula C34H55N3O9 and a molecular weight of 649.83 g/mol. Its IUPAC name is benzyl (2R)-5-[[(2S)-3-[(2R)-2-amino-3-methoxy-3-oxopropoxy]-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-2-(tetradecanoylamino)pentanoate.

Molecular Properties

Compound Namebenzyl (2R)-5-[[(2S)-3-[(2R)-2-amino-3-methoxy-3-oxopropoxy]-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-2-(tetradecanoylamino)pentanoate
PubChem CID118668585
Molecular FormulaC34H55N3O9
Molecular Weight649.83 g/mol
Exact Mass649.39
IUPAC Namebenzyl (2R)-5-[[(2S)-3-[(2R)-2-amino-3-methoxy-3-oxopropoxy]-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-2-(tetradecanoylamino)pentanoate
SMILESCCCCCCCCCCCCCC(=O)N[C@H](CCC(=O)N[C@@H](COC[C@@H](N)C(=O)OC)C(=O)OC)C(=O)OCc1ccccc1
InChIInChI=1S/C34H55N3O9/c1-4-5-6-7-8-9-10-11-12-13-17-20-30(38)36-28(34(42)46-23-26-18-15-14-16-19-26)21-22-31(39)37-29(33(41)44-3)25-45-24-27(35)32(40)43-2/h14-16,18-19,27-29H,4-13,17,20-25,35H2,1-3H3,(H,36,38)(H,37,39)/t27-,28-,29+/m1/s1
InChIKeyPQRNBOKYOAJSDH-NLDZOOGBSA-N
XLogP3.87
TPSA172.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.83
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl (2R)-5-[[(2S)-3-[(2R)-2-amino-3-methoxy-3-oxopropoxy]-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-2-(tetradecanoylamino)pentanoate with MolForge

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Related Compounds

benzyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764013
(2R)-5-[[(2S)-3-[(2R)-2-amino-3-methoxy-3-oxopropoxy]-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-2-[[(2S)-2-(tetradecanoylamino)propanoyl]amino]pentanoic acid
CID 118668639
benzyl 6-amino-2-(hexanoylamino)hexanoate
CID 174928987
tetradecyl (2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoate
CID 156633534
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
benzyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
CID 139764089
benzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 6709913
benzyl 2-(6-aminohexanoylamino)-5-[(5-methoxy-1-oxo-1-phenylmethoxypentan-2-yl)amino]-5-oxopentanoate
CID 123991737
[(2S)-3-oxo-3-phenylmethoxy-2-[[2-(tetradecanoylamino)acetyl]amino]propyl] hexadecanoate
CID 10101246
dimethyl 2-aminopentanedioate;dimethyl 2-[(1-ethoxy-1,5-dioxo-5-phenylmethoxypentan-2-yl)carbamoylamino]pentanedioate;ethane
CID 144671216
dibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate
CID 123256099

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-5-[[(2S)-3-[(2R)-2-amino-3-methoxy-3-oxopropoxy]-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-2-(tetradecanoylamino)pentanoate?
The IUPAC name of benzyl (2R)-5-[[(2S)-3-[(2R)-2-amino-3-methoxy-3-oxopropoxy]-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-2-(tetradecanoylamino)pentanoate (CID 118668585) is benzyl (2R)-5-[[(2S)-3-[(2R)-2-amino-3-methoxy-3-oxopropoxy]-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-2-(tetradecanoylamino)pentanoate.
What is the SMILES notation for benzyl (2R)-5-[[(2S)-3-[(2R)-2-amino-3-methoxy-3-oxopropoxy]-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-2-(tetradecanoylamino)pentanoate?
The canonical SMILES for benzyl (2R)-5-[[(2S)-3-[(2R)-2-amino-3-methoxy-3-oxopropoxy]-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-2-(tetradecanoylamino)pentanoate is CCCCCCCCCCCCCC(=O)N[C@H](CCC(=O)N[C@@H](COC[C@@H](N)C(=O)OC)C(=O)OC)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-5-[[(2S)-3-[(2R)-2-amino-3-methoxy-3-oxopropoxy]-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-2-(tetradecanoylamino)pentanoate?
The InChIKey is PQRNBOKYOAJSDH-NLDZOOGBSA-N. The full InChI is InChI=1S/C34H55N3O9/c1-4-5-6-7-8-9-10-11-12-13-17-20-30(38)36-28(34(42)46-23-26-18-15-14-16-19-26)21-22-31(39)37-29(33(41)44-3)25-45-24-27(35)32(40)43-2/h14-16,18-19,27-29H,4-13,17,20-25,35H2,1-3H3,(H,36,38)(H,37,39)/t27-,28-,29+/m1/s1.
What are the key properties of benzyl (2R)-5-[[(2S)-3-[(2R)-2-amino-3-methoxy-3-oxopropoxy]-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-2-(tetradecanoylamino)pentanoate?
benzyl (2R)-5-[[(2S)-3-[(2R)-2-amino-3-methoxy-3-oxopropoxy]-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-2-(tetradecanoylamino)pentanoate has a molecular weight of 649.83 g/mol, XLogP of 3.87, 26 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-5-[[(2S)-3-[(2R)-2-amino-3-methoxy-3-oxopropoxy]-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-2-(tetradecanoylamino)pentanoate is sourced from PubChem (CID 118668585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).