3-[2-[[3,5-bis[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]carbamoyl]benzoyl]amino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid

C48H69N3O30 — CID 15011250

IUPAC3-[2-[[3,5-bis[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]carbamoyl]benzoyl]amino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid
SMILESO=C(O)CCOCC(COCCC(=O)O)(COCCC(=O)O)NC(=O)c1cc(C(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)cc(C(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)c1
InChIInChI=1S/C48H69N3O30/c52-34(53)1-10-73-22-46(23-74-11-2-35(54)55,24-75-12-3-36(56)57)49-43(70)31-19-32(44(71)50-47(25-76-13-4-37(58)59,26-77-14-5-38(60)61)27-78-15-6-39(62)63)21-33(20-31)45(72)51-48(28-79-16-7-40(64)65,29-80-17-8-41(66)67)30-81-18-9-42(68)69/h19-21H,1-18,22-30H2,(H,49,70)(H,50,71)(H,51,72)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)
InChIKeyJSRVOTUKUPZUHL-UHFFFAOYSA-N
MW1168.07 g/mol
LogP-1.49
Rot. Bonds51

About 3-[2-[[3,5-bis[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]carbamoyl]benzoyl]amino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid

3-[2-[[3,5-bis[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]carbamoyl]benzoyl]amino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid (PubChem CID 15011250) has the molecular formula C48H69N3O30 and a molecular weight of 1168.07 g/mol. Its IUPAC name is 3-[2-[[3,5-bis[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]carbamoyl]benzoyl]amino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[[3,5-bis[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]carbamoyl]benzoyl]amino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid
PubChem CID15011250
Molecular FormulaC48H69N3O30
Molecular Weight1168.07 g/mol
Exact Mass1167.40
IUPAC Name3-[2-[[3,5-bis[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]carbamoyl]benzoyl]amino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid
SMILESO=C(O)CCOCC(COCCC(=O)O)(COCCC(=O)O)NC(=O)c1cc(C(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)cc(C(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)c1
InChIInChI=1S/C48H69N3O30/c52-34(53)1-10-73-22-46(23-74-11-2-35(54)55,24-75-12-3-36(56)57)49-43(70)31-19-32(44(71)50-47(25-76-13-4-37(58)59,26-77-14-5-38(60)61)27-78-15-6-39(62)63)21-33(20-31)45(72)51-48(28-79-16-7-40(64)65,29-80-17-8-41(66)67)30-81-18-9-42(68)69/h19-21H,1-18,22-30H2,(H,49,70)(H,50,71)(H,51,72)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)
InChIKeyJSRVOTUKUPZUHL-UHFFFAOYSA-N
XLogP-1.49
TPSA506.07 Ų
H-Bond Donors12
H-Bond Acceptors21
Rotatable Bonds51
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001168.07
LogP ≤ 5-1.49
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 3-[2-[[3,5-bis[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]carbamoyl]benzoyl]amino]-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-[[3,5-bis[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]carbamoyl]benzoyl]amino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid?
The IUPAC name of 3-[2-[[3,5-bis[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]carbamoyl]benzoyl]amino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid (CID 15011250) is 3-[2-[[3,5-bis[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]carbamoyl]benzoyl]amino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid.
What is the SMILES notation for 3-[2-[[3,5-bis[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]carbamoyl]benzoyl]amino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid?
The canonical SMILES for 3-[2-[[3,5-bis[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]carbamoyl]benzoyl]amino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid is O=C(O)CCOCC(COCCC(=O)O)(COCCC(=O)O)NC(=O)c1cc(C(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)cc(C(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)c1.
What is the InChIKey of 3-[2-[[3,5-bis[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]carbamoyl]benzoyl]amino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid?
The InChIKey is JSRVOTUKUPZUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H69N3O30/c52-34(53)1-10-73-22-46(23-74-11-2-35(54)55,24-75-12-3-36(56)57)49-43(70)31-19-32(44(71)50-47(25-76-13-4-37(58)59,26-77-14-5-38(60)61)27-78-15-6-39(62)63)21-33(20-31)45(72)51-48(28-79-16-7-40(64)65,29-80-17-8-41(66)67)30-81-18-9-42(68)69/h19-21H,1-18,22-30H2,(H,49,70)(H,50,71)(H,51,72)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69).
What are the key properties of 3-[2-[[3,5-bis[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]carbamoyl]benzoyl]amino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid?
3-[2-[[3,5-bis[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]carbamoyl]benzoyl]amino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid has a molecular weight of 1168.07 g/mol, XLogP of -1.49, 51 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3,5-bis[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]carbamoyl]benzoyl]amino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid is sourced from PubChem (CID 15011250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).