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

C57H95N3O32 — CID 161411471

IUPAC3-[2-[3-[2,2-bis[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]-4-methylpentoxy]propanoylamino]-2-(2-carboxyethoxymethyl)-3-(3-oxobutoxy)propoxy]propanoic acid
SMILESCC(=O)CCOCC(COCCC(=O)O)(COCCC(=O)O)NC(=O)CCOCC(COCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)(COCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)CC(C)C
InChIInChI=1S/C57H95N3O32/c1-41(2)28-54(29-81-17-5-43(62)58-55(32-84-16-4-42(3)61,33-85-20-8-46(65)66)34-86-21-9-47(67)68,30-82-18-6-44(63)59-56(35-87-22-10-48(69)70,36-88-23-11-49(71)72)37-89-24-12-50(73)74)31-83-19-7-45(64)60-57(38-90-25-13-51(75)76,39-91-26-14-52(77)78)40-92-27-15-53(79)80/h41H,4-40H2,1-3H3,(H,58,62)(H,59,63)(H,60,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)
InChIKeyVVNHVXOVUMMKLO-UHFFFAOYSA-N
MW1334.38 g/mol
LogP-0.27
Rot. Bonds65

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

3-[2-[3-[2,2-bis[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]-4-methylpentoxy]propanoylamino]-2-(2-carboxyethoxymethyl)-3-(3-oxobutoxy)propoxy]propanoic acid (PubChem CID 161411471) has the molecular formula C57H95N3O32 and a molecular weight of 1334.38 g/mol. Its IUPAC name is 3-[2-[3-[2,2-bis[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]-4-methylpentoxy]propanoylamino]-2-(2-carboxyethoxymethyl)-3-(3-oxobutoxy)propoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-[2,2-bis[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]-4-methylpentoxy]propanoylamino]-2-(2-carboxyethoxymethyl)-3-(3-oxobutoxy)propoxy]propanoic acid
PubChem CID161411471
Molecular FormulaC57H95N3O32
Molecular Weight1334.38 g/mol
Exact Mass1333.59
IUPAC Name3-[2-[3-[2,2-bis[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]-4-methylpentoxy]propanoylamino]-2-(2-carboxyethoxymethyl)-3-(3-oxobutoxy)propoxy]propanoic acid
SMILESCC(=O)CCOCC(COCCC(=O)O)(COCCC(=O)O)NC(=O)CCOCC(COCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)(COCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)CC(C)C
InChIInChI=1S/C57H95N3O32/c1-41(2)28-54(29-81-17-5-43(62)58-55(32-84-16-4-42(3)61,33-85-20-8-46(65)66)34-86-21-9-47(67)68,30-82-18-6-44(63)59-56(35-87-22-10-48(69)70,36-88-23-11-49(71)72)37-89-24-12-50(73)74)31-83-19-7-45(64)60-57(38-90-25-13-51(75)76,39-91-26-14-52(77)78)40-92-27-15-53(79)80/h41H,4-40H2,1-3H3,(H,58,62)(H,59,63)(H,60,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)
InChIKeyVVNHVXOVUMMKLO-UHFFFAOYSA-N
XLogP-0.27
TPSA513.53 Ų
H-Bond Donors11
H-Bond Acceptors24
Rotatable Bonds65
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001334.38
LogP ≤ 5-0.27
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[2,2-bis[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]-4-methylpentoxy]propanoylamino]-2-(2-carboxyethoxymethyl)-3-(3-oxobutoxy)propoxy]propanoic acid?
The IUPAC name of 3-[2-[3-[2,2-bis[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]-4-methylpentoxy]propanoylamino]-2-(2-carboxyethoxymethyl)-3-(3-oxobutoxy)propoxy]propanoic acid (CID 161411471) is 3-[2-[3-[2,2-bis[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]-4-methylpentoxy]propanoylamino]-2-(2-carboxyethoxymethyl)-3-(3-oxobutoxy)propoxy]propanoic acid.
What is the SMILES notation for 3-[2-[3-[2,2-bis[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]-4-methylpentoxy]propanoylamino]-2-(2-carboxyethoxymethyl)-3-(3-oxobutoxy)propoxy]propanoic acid?
The canonical SMILES for 3-[2-[3-[2,2-bis[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]-4-methylpentoxy]propanoylamino]-2-(2-carboxyethoxymethyl)-3-(3-oxobutoxy)propoxy]propanoic acid is CC(=O)CCOCC(COCCC(=O)O)(COCCC(=O)O)NC(=O)CCOCC(COCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)(COCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)CC(C)C.
What is the InChIKey of 3-[2-[3-[2,2-bis[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]-4-methylpentoxy]propanoylamino]-2-(2-carboxyethoxymethyl)-3-(3-oxobutoxy)propoxy]propanoic acid?
The InChIKey is VVNHVXOVUMMKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H95N3O32/c1-41(2)28-54(29-81-17-5-43(62)58-55(32-84-16-4-42(3)61,33-85-20-8-46(65)66)34-86-21-9-47(67)68,30-82-18-6-44(63)59-56(35-87-22-10-48(69)70,36-88-23-11-49(71)72)37-89-24-12-50(73)74)31-83-19-7-45(64)60-57(38-90-25-13-51(75)76,39-91-26-14-52(77)78)40-92-27-15-53(79)80/h41H,4-40H2,1-3H3,(H,58,62)(H,59,63)(H,60,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80).
What are the key properties of 3-[2-[3-[2,2-bis[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]-4-methylpentoxy]propanoylamino]-2-(2-carboxyethoxymethyl)-3-(3-oxobutoxy)propoxy]propanoic acid?
3-[2-[3-[2,2-bis[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]-4-methylpentoxy]propanoylamino]-2-(2-carboxyethoxymethyl)-3-(3-oxobutoxy)propoxy]propanoic acid has a molecular weight of 1334.38 g/mol, XLogP of -0.27, 65 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[2,2-bis[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]-4-methylpentoxy]propanoylamino]-2-(2-carboxyethoxymethyl)-3-(3-oxobutoxy)propoxy]propanoic acid is sourced from PubChem (CID 161411471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).