benzyl (4S)-5-[[5-[[5-[2-(2-methoxyethoxy)ethylamino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate

C35H46N4O11 — CID 167536910

IUPACbenzyl (4S)-5-[[5-[[5-[2-(2-methoxyethoxy)ethylamino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
SMILESCOCCOCCNC(=O)CCC(=O)CNC(=O)CCC(=O)CNC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C35H46N4O11/c1-47-20-21-48-19-18-36-31(42)15-12-28(40)22-37-32(43)16-13-29(41)23-38-34(45)30(39-35(46)50-25-27-10-6-3-7-11-27)14-17-33(44)49-24-26-8-4-2-5-9-26/h2-11,30H,12-25H2,1H3,(H,36,42)(H,37,43)(H,38,45)(H,39,46)/t30-/m0/s1
InChIKeyJYTQTFAIISLELI-PMERELPUSA-N
MW698.77 g/mol
LogP1.52
Rot. Bonds25

About benzyl (4S)-5-[[5-[[5-[2-(2-methoxyethoxy)ethylamino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate

benzyl (4S)-5-[[5-[[5-[2-(2-methoxyethoxy)ethylamino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 167536910) has the molecular formula C35H46N4O11 and a molecular weight of 698.77 g/mol. Its IUPAC name is benzyl (4S)-5-[[5-[[5-[2-(2-methoxyethoxy)ethylamino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namebenzyl (4S)-5-[[5-[[5-[2-(2-methoxyethoxy)ethylamino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
PubChem CID167536910
Molecular FormulaC35H46N4O11
Molecular Weight698.77 g/mol
Exact Mass698.32
IUPAC Namebenzyl (4S)-5-[[5-[[5-[2-(2-methoxyethoxy)ethylamino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
SMILESCOCCOCCNC(=O)CCC(=O)CNC(=O)CCC(=O)CNC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C35H46N4O11/c1-47-20-21-48-19-18-36-31(42)15-12-28(40)22-37-32(43)16-13-29(41)23-38-34(45)30(39-35(46)50-25-27-10-6-3-7-11-27)14-17-33(44)49-24-26-8-4-2-5-9-26/h2-11,30H,12-25H2,1H3,(H,36,42)(H,37,43)(H,38,45)(H,39,46)/t30-/m0/s1
InChIKeyJYTQTFAIISLELI-PMERELPUSA-N
XLogP1.52
TPSA204.53 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.77
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze benzyl (4S)-5-[[5-[[5-[2-(2-methoxyethoxy)ethylamino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate with MolForge

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Related Compounds

2-[[2-[[2-[[2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 172874798
benzyl 4-oxo-5-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 155884642
benzyl N-[(5S)-5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-[3-[2-[2-[3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]carbamate
CID 89391531
ethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 102461717
benzyl (4S)-4-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate
CID 102113692
methyl 2-[[2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]acetyl]amino]acetate
CID 98141613
4-(2-methoxyethoxy)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103668903
methyl (4S)-5-[(3-fluoro-2-oxopropyl)amino]-4-[[(2S)-5-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate
CID 145210966
methyl 2-[[2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate
CID 91557425
methyl 2-[[2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate
CID 70560818
benzyl 5-[(2-acetamido-3-phenylpropanoyl)amino]-4-oxopentanoate
CID 155884612
benzyl (2S)-3-methyl-2-[[(2R)-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 178180177

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-5-[[5-[[5-[2-(2-methoxyethoxy)ethylamino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of benzyl (4S)-5-[[5-[[5-[2-(2-methoxyethoxy)ethylamino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate (CID 167536910) is benzyl (4S)-5-[[5-[[5-[2-(2-methoxyethoxy)ethylamino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for benzyl (4S)-5-[[5-[[5-[2-(2-methoxyethoxy)ethylamino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for benzyl (4S)-5-[[5-[[5-[2-(2-methoxyethoxy)ethylamino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate is COCCOCCNC(=O)CCC(=O)CNC(=O)CCC(=O)CNC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4S)-5-[[5-[[5-[2-(2-methoxyethoxy)ethylamino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is JYTQTFAIISLELI-PMERELPUSA-N. The full InChI is InChI=1S/C35H46N4O11/c1-47-20-21-48-19-18-36-31(42)15-12-28(40)22-37-32(43)16-13-29(41)23-38-34(45)30(39-35(46)50-25-27-10-6-3-7-11-27)14-17-33(44)49-24-26-8-4-2-5-9-26/h2-11,30H,12-25H2,1H3,(H,36,42)(H,37,43)(H,38,45)(H,39,46)/t30-/m0/s1.
What are the key properties of benzyl (4S)-5-[[5-[[5-[2-(2-methoxyethoxy)ethylamino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
benzyl (4S)-5-[[5-[[5-[2-(2-methoxyethoxy)ethylamino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 698.77 g/mol, XLogP of 1.52, 25 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-5-[[5-[[5-[2-(2-methoxyethoxy)ethylamino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 167536910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).