benzyl 3-[[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]carbamoylamino]propanoate

C33H58N8O9 — CID 137495866

IUPACbenzyl 3-[[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]carbamoylamino]propanoate
SMILESNCCCNC(=O)CCOCC(COCCC(=O)NCCCN)(COCCC(=O)NCCCN)NC(=O)NCCC(=O)OCc1ccccc1
InChIInChI=1S/C33H58N8O9/c34-13-4-16-37-28(42)10-20-47-24-33(25-48-21-11-29(43)38-17-5-14-35,26-49-22-12-30(44)39-18-6-15-36)41-32(46)40-19-9-31(45)50-23-27-7-2-1-3-8-27/h1-3,7-8H,4-6,9-26,34-36H2,(H,37,42)(H,38,43)(H,39,44)(H2,40,41,46)
InChIKeyRKCJDVMKZQAFQH-UHFFFAOYSA-N
MW710.87 g/mol
LogP-1.23
Rot. Bonds30

About benzyl 3-[[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]carbamoylamino]propanoate

benzyl 3-[[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]carbamoylamino]propanoate (PubChem CID 137495866) has the molecular formula C33H58N8O9 and a molecular weight of 710.87 g/mol. Its IUPAC name is benzyl 3-[[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]carbamoylamino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]carbamoylamino]propanoate
PubChem CID137495866
Molecular FormulaC33H58N8O9
Molecular Weight710.87 g/mol
Exact Mass710.43
IUPAC Namebenzyl 3-[[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]carbamoylamino]propanoate
SMILESNCCCNC(=O)CCOCC(COCCC(=O)NCCCN)(COCCC(=O)NCCCN)NC(=O)NCCC(=O)OCc1ccccc1
InChIInChI=1S/C33H58N8O9/c34-13-4-16-37-28(42)10-20-47-24-33(25-48-21-11-29(43)38-17-5-14-35,26-49-22-12-30(44)39-18-6-15-36)41-32(46)40-19-9-31(45)50-23-27-7-2-1-3-8-27/h1-3,7-8H,4-6,9-26,34-36H2,(H,37,42)(H,38,43)(H,39,44)(H2,40,41,46)
InChIKeyRKCJDVMKZQAFQH-UHFFFAOYSA-N
XLogP-1.23
TPSA260.48 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.87
LogP ≤ 5-1.23
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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
3-[2-(4-aminobutylcarbamoylamino)-3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propoxy]-N-(3-aminopropyl)propanamide
CID 101204314
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
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
3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]propoxy]propanoic acid
CID 66510783
N-[3-[[1,3-bis[3-(2-aminoethylamino)-3-oxopropoxy]-2-[[3-(2-aminoethylamino)-3-oxopropoxy]methyl]propan-2-yl]carbamoylamino]propyl]-3-[[3-[3-[[1,3-bis[3-(2-aminoethylamino)-3-oxopropoxy]-2-[[3-(2-aminoethylamino)-3-oxopropoxy]methyl]propan-2-yl]carbamoylamino]propylamino]-3-oxopropyl]-[4-(tritylamino)butyl]amino]propanamide
CID 101204373
benzyl 3-aminopropanoate;benzyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 158050114
benzyl 3-[(4-amino-3-hydroxybutanoyl)amino]propanoate
CID 19883631
benzyl 4-[[1,3-bis[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propan-2-yl]amino]-4-oxobutanoate
CID 135337569
butyl 5-[[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoate
CID 129026969
N-[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]-N'-hydroxydodecanediamide
CID 170005572
3-(3-phenylmethoxypropanoylamino)propanoic acid
CID 75417899

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]carbamoylamino]propanoate?
The IUPAC name of benzyl 3-[[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]carbamoylamino]propanoate (CID 137495866) is benzyl 3-[[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]carbamoylamino]propanoate.
What is the SMILES notation for benzyl 3-[[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]carbamoylamino]propanoate?
The canonical SMILES for benzyl 3-[[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]carbamoylamino]propanoate is NCCCNC(=O)CCOCC(COCCC(=O)NCCCN)(COCCC(=O)NCCCN)NC(=O)NCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]carbamoylamino]propanoate?
The InChIKey is RKCJDVMKZQAFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58N8O9/c34-13-4-16-37-28(42)10-20-47-24-33(25-48-21-11-29(43)38-17-5-14-35,26-49-22-12-30(44)39-18-6-15-36)41-32(46)40-19-9-31(45)50-23-27-7-2-1-3-8-27/h1-3,7-8H,4-6,9-26,34-36H2,(H,37,42)(H,38,43)(H,39,44)(H2,40,41,46).
What are the key properties of benzyl 3-[[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]carbamoylamino]propanoate?
benzyl 3-[[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]carbamoylamino]propanoate has a molecular weight of 710.87 g/mol, XLogP of -1.23, 30 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]carbamoylamino]propanoate is sourced from PubChem (CID 137495866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).