2-[5,11,18,21,24-pentakis(carboxymethyl)-3,13,16,26-tetraoxo-1,2,5,8,11,14,15,18,21,24-decazacyclohexacos-8-yl]acetic acid

C28H46N10O16 — CID 71344677

IUPAC2-[5,11,18,21,24-pentakis(carboxymethyl)-3,13,16,26-tetraoxo-1,2,5,8,11,14,15,18,21,24-decazacyclohexacos-8-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CC(=O)NNC(=O)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC(=O)NNC(=O)CN(CC(=O)O)CC1
InChIInChI=1S/C28H46N10O16/c39-19-9-35(15-25(47)48)5-1-33(13-23(43)44)2-6-36(16-26(49)50)10-20(40)31-32-22(42)12-38(18-28(53)54)8-4-34(14-24(45)46)3-7-37(17-27(51)52)11-21(41)30-29-19/h1-18H2,(H,29,39)(H,30,41)(H,31,40)(H,32,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)
InChIKeyFCWOWGVFPINJIP-UHFFFAOYSA-N
MW778.73 g/mol
LogP-7.39
Rot. Bonds12

About 2-[5,11,18,21,24-pentakis(carboxymethyl)-3,13,16,26-tetraoxo-1,2,5,8,11,14,15,18,21,24-decazacyclohexacos-8-yl]acetic acid

2-[5,11,18,21,24-pentakis(carboxymethyl)-3,13,16,26-tetraoxo-1,2,5,8,11,14,15,18,21,24-decazacyclohexacos-8-yl]acetic acid (PubChem CID 71344677) has the molecular formula C28H46N10O16 and a molecular weight of 778.73 g/mol. Its IUPAC name is 2-[5,11,18,21,24-pentakis(carboxymethyl)-3,13,16,26-tetraoxo-1,2,5,8,11,14,15,18,21,24-decazacyclohexacos-8-yl]acetic acid.

Molecular Properties

Compound Name2-[5,11,18,21,24-pentakis(carboxymethyl)-3,13,16,26-tetraoxo-1,2,5,8,11,14,15,18,21,24-decazacyclohexacos-8-yl]acetic acid
PubChem CID71344677
Molecular FormulaC28H46N10O16
Molecular Weight778.73 g/mol
Exact Mass778.31
IUPAC Name2-[5,11,18,21,24-pentakis(carboxymethyl)-3,13,16,26-tetraoxo-1,2,5,8,11,14,15,18,21,24-decazacyclohexacos-8-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CC(=O)NNC(=O)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC(=O)NNC(=O)CN(CC(=O)O)CC1
InChIInChI=1S/C28H46N10O16/c39-19-9-35(15-25(47)48)5-1-33(13-23(43)44)2-6-36(16-26(49)50)10-20(40)31-32-22(42)12-38(18-28(53)54)8-4-34(14-24(45)46)3-7-37(17-27(51)52)11-21(41)30-29-19/h1-18H2,(H,29,39)(H,30,41)(H,31,40)(H,32,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)
InChIKeyFCWOWGVFPINJIP-UHFFFAOYSA-N
XLogP-7.39
TPSA359.64 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.73
LogP ≤ 5-7.39
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Analyze 2-[5,11,18,21,24-pentakis(carboxymethyl)-3,13,16,26-tetraoxo-1,2,5,8,11,14,15,18,21,24-decazacyclohexacos-8-yl]acetic acid with MolForge

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Related Compounds

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CID 102522219
2-[8,19,22-tris(carboxymethyl)-13,14,27,28,29,30,31,32-octamethyl-3,10,17,24-tetraoxo-2,5,8,11,16,19,22,25-octazatricyclo[24.2.2.212,15]dotriaconta-1(29),12,14,26(30),27,31-hexaen-5-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[5,11,18,21,24-pentakis(carboxymethyl)-3,13,16,26-tetraoxo-1,2,5,8,11,14,15,18,21,24-decazacyclohexacos-8-yl]acetic acid?
The IUPAC name of 2-[5,11,18,21,24-pentakis(carboxymethyl)-3,13,16,26-tetraoxo-1,2,5,8,11,14,15,18,21,24-decazacyclohexacos-8-yl]acetic acid (CID 71344677) is 2-[5,11,18,21,24-pentakis(carboxymethyl)-3,13,16,26-tetraoxo-1,2,5,8,11,14,15,18,21,24-decazacyclohexacos-8-yl]acetic acid.
What is the SMILES notation for 2-[5,11,18,21,24-pentakis(carboxymethyl)-3,13,16,26-tetraoxo-1,2,5,8,11,14,15,18,21,24-decazacyclohexacos-8-yl]acetic acid?
The canonical SMILES for 2-[5,11,18,21,24-pentakis(carboxymethyl)-3,13,16,26-tetraoxo-1,2,5,8,11,14,15,18,21,24-decazacyclohexacos-8-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CC(=O)NNC(=O)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC(=O)NNC(=O)CN(CC(=O)O)CC1.
What is the InChIKey of 2-[5,11,18,21,24-pentakis(carboxymethyl)-3,13,16,26-tetraoxo-1,2,5,8,11,14,15,18,21,24-decazacyclohexacos-8-yl]acetic acid?
The InChIKey is FCWOWGVFPINJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N10O16/c39-19-9-35(15-25(47)48)5-1-33(13-23(43)44)2-6-36(16-26(49)50)10-20(40)31-32-22(42)12-38(18-28(53)54)8-4-34(14-24(45)46)3-7-37(17-27(51)52)11-21(41)30-29-19/h1-18H2,(H,29,39)(H,30,41)(H,31,40)(H,32,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54).
What are the key properties of 2-[5,11,18,21,24-pentakis(carboxymethyl)-3,13,16,26-tetraoxo-1,2,5,8,11,14,15,18,21,24-decazacyclohexacos-8-yl]acetic acid?
2-[5,11,18,21,24-pentakis(carboxymethyl)-3,13,16,26-tetraoxo-1,2,5,8,11,14,15,18,21,24-decazacyclohexacos-8-yl]acetic acid has a molecular weight of 778.73 g/mol, XLogP of -7.39, 12 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,11,18,21,24-pentakis(carboxymethyl)-3,13,16,26-tetraoxo-1,2,5,8,11,14,15,18,21,24-decazacyclohexacos-8-yl]acetic acid is sourced from PubChem (CID 71344677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).