methyl 3-[3-[3-[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]-2-[[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]methyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propoxy]propanoylamino]propanoate

C35H53N5O15 — CID 134573945

IUPACmethyl 3-[3-[3-[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]-2-[[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]methyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propoxy]propanoylamino]propanoate
SMILESCOC(=O)CCNC(=O)CCOCC(COCCC(=O)NCCC(=O)OC)(COCCC(=O)NCCC(=O)OC)NC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C35H53N5O15/c1-49-31(45)9-15-36-27(41)12-18-52-23-35(24-53-19-13-28(42)37-16-10-32(46)50-2,25-54-20-14-29(43)38-17-11-33(47)51-3)40-30(44)21-39-34(48)55-22-26-7-5-4-6-8-26/h4-8H,9-25H2,1-3H3,(H,36,41)(H,37,42)(H,38,43)(H,39,48)(H,40,44)
InChIKeyNUODSFICYHQCLB-UHFFFAOYSA-N
MW783.83 g/mol
LogP-0.97
Rot. Bonds29

About methyl 3-[3-[3-[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]-2-[[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]methyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propoxy]propanoylamino]propanoate

methyl 3-[3-[3-[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]-2-[[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]methyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propoxy]propanoylamino]propanoate (PubChem CID 134573945) has the molecular formula C35H53N5O15 and a molecular weight of 783.83 g/mol. Its IUPAC name is methyl 3-[3-[3-[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]-2-[[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]methyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propoxy]propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[3-[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]-2-[[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]methyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propoxy]propanoylamino]propanoate
PubChem CID134573945
Molecular FormulaC35H53N5O15
Molecular Weight783.83 g/mol
Exact Mass783.35
IUPAC Namemethyl 3-[3-[3-[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]-2-[[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]methyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propoxy]propanoylamino]propanoate
SMILESCOC(=O)CCNC(=O)CCOCC(COCCC(=O)NCCC(=O)OC)(COCCC(=O)NCCC(=O)OC)NC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C35H53N5O15/c1-49-31(45)9-15-36-27(41)12-18-52-23-35(24-53-19-13-28(42)37-16-10-32(46)50-2,25-54-20-14-29(43)38-17-11-33(47)51-3)40-30(44)21-39-34(48)55-22-26-7-5-4-6-8-26/h4-8H,9-25H2,1-3H3,(H,36,41)(H,37,42)(H,38,43)(H,39,48)(H,40,44)
InChIKeyNUODSFICYHQCLB-UHFFFAOYSA-N
XLogP-0.97
TPSA261.32 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.83
LogP ≤ 5-0.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze methyl 3-[3-[3-[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]-2-[[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]methyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propoxy]propanoylamino]propanoate with MolForge

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Related Compounds

methyl 3-[[2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 118927964
tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propoxy]propanoate
CID 66510771
benzyl 3-[[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]carbamoylamino]propanoate
CID 137495866
3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]propoxy]propanoic acid
CID 66510783
benzyl 5-[[1,3-bis[3-(3-acetamidopropylamino)-3-oxopropoxy]-2-[[3-(3-acetamidopropylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoate
CID 168888452
benzyl N-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]carbamate
CID 11449782
tert-butyl 3-[2-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethoxy]ethoxy]propanoate
CID 169158651
benzyl 3-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 175453126
benzyl 12-[[1-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-[3-(3-aminopropylamino)propoxy]propan-2-yl]amino]-12-oxododecanoate
CID 146199225
benzyl N-[2-[[2-(3-methoxypropylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 126009561
S-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethyl] ethanethioate
CID 13336145
methyl 2-[[2-[[2-[[2-(phenylmethoxycarbonylamino)ethanethioyl]amino]ethanethioyl]amino]ethanethioyl]amino]acetate
CID 102434309

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[3-[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]-2-[[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]methyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propoxy]propanoylamino]propanoate?
The IUPAC name of methyl 3-[3-[3-[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]-2-[[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]methyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propoxy]propanoylamino]propanoate (CID 134573945) is methyl 3-[3-[3-[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]-2-[[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]methyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propoxy]propanoylamino]propanoate.
What is the SMILES notation for methyl 3-[3-[3-[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]-2-[[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]methyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propoxy]propanoylamino]propanoate?
The canonical SMILES for methyl 3-[3-[3-[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]-2-[[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]methyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propoxy]propanoylamino]propanoate is COC(=O)CCNC(=O)CCOCC(COCCC(=O)NCCC(=O)OC)(COCCC(=O)NCCC(=O)OC)NC(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of methyl 3-[3-[3-[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]-2-[[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]methyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propoxy]propanoylamino]propanoate?
The InChIKey is NUODSFICYHQCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53N5O15/c1-49-31(45)9-15-36-27(41)12-18-52-23-35(24-53-19-13-28(42)37-16-10-32(46)50-2,25-54-20-14-29(43)38-17-11-33(47)51-3)40-30(44)21-39-34(48)55-22-26-7-5-4-6-8-26/h4-8H,9-25H2,1-3H3,(H,36,41)(H,37,42)(H,38,43)(H,39,48)(H,40,44).
What are the key properties of methyl 3-[3-[3-[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]-2-[[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]methyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propoxy]propanoylamino]propanoate?
methyl 3-[3-[3-[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]-2-[[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]methyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propoxy]propanoylamino]propanoate has a molecular weight of 783.83 g/mol, XLogP of -0.97, 29 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[3-[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]-2-[[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]methyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propoxy]propanoylamino]propanoate is sourced from PubChem (CID 134573945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).