methyl 6-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-[bis(2-oxo-2-phenylmethoxyethyl)amino]hexanoate

C29H38N4O8 — CID 101341384

IUPACmethyl 6-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-[bis(2-oxo-2-phenylmethoxyethyl)amino]hexanoate
SMILESCOC(=O)C(CCCCNC(=O)CNC(=O)CN)N(CC(=O)OCc1ccccc1)CC(=O)OCc1ccccc1
InChIInChI=1S/C29H38N4O8/c1-39-29(38)24(14-8-9-15-31-26(35)17-32-25(34)16-30)33(18-27(36)40-20-22-10-4-2-5-11-22)19-28(37)41-21-23-12-6-3-7-13-23/h2-7,10-13,24H,8-9,14-21,30H2,1H3,(H,31,35)(H,32,34)
InChIKeyQHAQKPLMIGPKEB-UHFFFAOYSA-N
MW570.64 g/mol
LogP0.68
Rot. Bonds18

About methyl 6-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-[bis(2-oxo-2-phenylmethoxyethyl)amino]hexanoate

methyl 6-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-[bis(2-oxo-2-phenylmethoxyethyl)amino]hexanoate (PubChem CID 101341384) has the molecular formula C29H38N4O8 and a molecular weight of 570.64 g/mol. Its IUPAC name is methyl 6-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-[bis(2-oxo-2-phenylmethoxyethyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-[bis(2-oxo-2-phenylmethoxyethyl)amino]hexanoate
PubChem CID101341384
Molecular FormulaC29H38N4O8
Molecular Weight570.64 g/mol
Exact Mass570.27
IUPAC Namemethyl 6-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-[bis(2-oxo-2-phenylmethoxyethyl)amino]hexanoate
SMILESCOC(=O)C(CCCCNC(=O)CNC(=O)CN)N(CC(=O)OCc1ccccc1)CC(=O)OCc1ccccc1
InChIInChI=1S/C29H38N4O8/c1-39-29(38)24(14-8-9-15-31-26(35)17-32-25(34)16-30)33(18-27(36)40-20-22-10-4-2-5-11-22)19-28(37)41-21-23-12-6-3-7-13-23/h2-7,10-13,24H,8-9,14-21,30H2,1H3,(H,31,35)(H,32,34)
InChIKeyQHAQKPLMIGPKEB-UHFFFAOYSA-N
XLogP0.68
TPSA166.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.64
LogP ≤ 50.68
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 methyl 6-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-[bis(2-oxo-2-phenylmethoxyethyl)amino]hexanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]acetyl]amino]acetate
CID 98141613
benzyl N-[2-[[2-(3-methoxypropylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 126009561
benzyl 2-[[2-(decylcarbamoylamino)acetyl]amino]acetate
CID 71063307
tert-butyl 2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[[5-[[5-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-5-oxo-4-[6-(phenylmethoxycarbonylamino)hexanoylamino]pentanoyl]amino]hexanoate
CID 118655553
methyl 3-[[2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 118927964
benzyl 2-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl-methylamino]acetate
CID 135210591
methyl (2R)-2-(chloroamino)-6-(phenylmethoxycarbonylamino)hexanoate
CID 170067550
methyl (2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-[[2-(dimethylamino)acetyl]amino]hexanoate
CID 22856292
benzyl 6-(2,6-diaminohexanoylamino)hexanoate
CID 123609901
benzyl N-[6-[[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-5-[bis[2-[[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate
CID 54580294
benzyl 3-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 175453126
methyl (2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 53316725

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-[bis(2-oxo-2-phenylmethoxyethyl)amino]hexanoate?
The IUPAC name of methyl 6-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-[bis(2-oxo-2-phenylmethoxyethyl)amino]hexanoate (CID 101341384) is methyl 6-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-[bis(2-oxo-2-phenylmethoxyethyl)amino]hexanoate.
What is the SMILES notation for methyl 6-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-[bis(2-oxo-2-phenylmethoxyethyl)amino]hexanoate?
The canonical SMILES for methyl 6-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-[bis(2-oxo-2-phenylmethoxyethyl)amino]hexanoate is COC(=O)C(CCCCNC(=O)CNC(=O)CN)N(CC(=O)OCc1ccccc1)CC(=O)OCc1ccccc1.
What is the InChIKey of methyl 6-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-[bis(2-oxo-2-phenylmethoxyethyl)amino]hexanoate?
The InChIKey is QHAQKPLMIGPKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O8/c1-39-29(38)24(14-8-9-15-31-26(35)17-32-25(34)16-30)33(18-27(36)40-20-22-10-4-2-5-11-22)19-28(37)41-21-23-12-6-3-7-13-23/h2-7,10-13,24H,8-9,14-21,30H2,1H3,(H,31,35)(H,32,34).
What are the key properties of methyl 6-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-[bis(2-oxo-2-phenylmethoxyethyl)amino]hexanoate?
methyl 6-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-[bis(2-oxo-2-phenylmethoxyethyl)amino]hexanoate has a molecular weight of 570.64 g/mol, XLogP of 0.68, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-[bis(2-oxo-2-phenylmethoxyethyl)amino]hexanoate is sourced from PubChem (CID 101341384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).