3-[2-[3-[3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid

C61H101N5O36 — CID 42631115

IUPAC3-[2-[3-[3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid
SMILESCC(C)(C)OC(=O)NCCCC(=O)NC(COCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)(COCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)COCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O
InChIInChI=1S/C61H101N5O36/c1-57(2,3)102-56(89)62-18-4-5-43(67)63-58(31-90-19-6-44(68)64-59(34-93-22-9-47(71)72,35-94-23-10-48(73)74)36-95-24-11-49(75)76,32-91-20-7-45(69)65-60(37-96-25-12-50(77)78,38-97-26-13-51(79)80)39-98-27-14-52(81)82)33-92-21-8-46(70)66-61(40-99-28-15-53(83)84,41-100-29-16-54(85)86)42-101-30-17-55(87)88/h4-42H2,1-3H3,(H,62,89)(H,63,67)(H,64,68)(H,65,69)(H,66,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)
InChIKeyFKYSLKODCRVZBX-UHFFFAOYSA-N
MW1480.48 g/mol
LogP-1.65
Rot. Bonds68

About 3-[2-[3-[3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid

3-[2-[3-[3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid (PubChem CID 42631115) has the molecular formula C61H101N5O36 and a molecular weight of 1480.48 g/mol. Its IUPAC name is 3-[2-[3-[3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-[3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid
PubChem CID42631115
Molecular FormulaC61H101N5O36
Molecular Weight1480.48 g/mol
Exact Mass1479.62
IUPAC Name3-[2-[3-[3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid
SMILESCC(C)(C)OC(=O)NCCCC(=O)NC(COCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)(COCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)COCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O
InChIInChI=1S/C61H101N5O36/c1-57(2,3)102-56(89)62-18-4-5-43(67)63-58(31-90-19-6-44(68)64-59(34-93-22-9-47(71)72,35-94-23-10-48(73)74)36-95-24-11-49(75)76,32-91-20-7-45(69)65-60(37-96-25-12-50(77)78,38-97-26-13-51(79)80)39-98-27-14-52(81)82)33-92-21-8-46(70)66-61(40-99-28-15-53(83)84,41-100-29-16-54(85)86)42-101-30-17-55(87)88/h4-42H2,1-3H3,(H,62,89)(H,63,67)(H,64,68)(H,65,69)(H,66,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)
InChIKeyFKYSLKODCRVZBX-UHFFFAOYSA-N
XLogP-1.65
TPSA601.19 Ų
H-Bond Donors14
H-Bond Acceptors27
Rotatable Bonds68
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001480.48
LogP ≤ 5-1.65
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 3-[2-[3-[3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid?
The IUPAC name of 3-[2-[3-[3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid (CID 42631115) is 3-[2-[3-[3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid.
What is the SMILES notation for 3-[2-[3-[3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid?
The canonical SMILES for 3-[2-[3-[3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid is CC(C)(C)OC(=O)NCCCC(=O)NC(COCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)(COCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)COCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O.
What is the InChIKey of 3-[2-[3-[3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid?
The InChIKey is FKYSLKODCRVZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H101N5O36/c1-57(2,3)102-56(89)62-18-4-5-43(67)63-58(31-90-19-6-44(68)64-59(34-93-22-9-47(71)72,35-94-23-10-48(73)74)36-95-24-11-49(75)76,32-91-20-7-45(69)65-60(37-96-25-12-50(77)78,38-97-26-13-51(79)80)39-98-27-14-52(81)82)33-92-21-8-46(70)66-61(40-99-28-15-53(83)84,41-100-29-16-54(85)86)42-101-30-17-55(87)88/h4-42H2,1-3H3,(H,62,89)(H,63,67)(H,64,68)(H,65,69)(H,66,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88).
What are the key properties of 3-[2-[3-[3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid?
3-[2-[3-[3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid has a molecular weight of 1480.48 g/mol, XLogP of -1.65, 68 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid is sourced from PubChem (CID 42631115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).