2-[2-[3-(12-aminododecylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid

C40H55N5O6 — CID 57397874

IUPAC2-[2-[3-(12-aminododecylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid
SMILESCc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)O)c(CCC(=O)NCCCCCCCCCCCCN)c2)cc1
InChIInChI=1S/C40H55N5O6/c1-29-14-13-15-30(2)39(29)45-40(50)44-33-19-16-31(17-20-33)26-37(47)43-34-21-22-35(51-28-38(48)49)32(27-34)18-23-36(46)42-25-12-10-8-6-4-3-5-7-9-11-24-41/h13-17,19-22,27H,3-12,18,23-26,28,41H2,1-2H3,(H,42,46)(H,43,47)(H,48,49)(H2,44,45,50)
InChIKeyBOIYJMORAMVNAF-UHFFFAOYSA-N
MW701.91 g/mol
LogP7.50
Rot. Bonds23

About 2-[2-[3-(12-aminododecylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid

2-[2-[3-(12-aminododecylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid (PubChem CID 57397874) has the molecular formula C40H55N5O6 and a molecular weight of 701.91 g/mol. Its IUPAC name is 2-[2-[3-(12-aminododecylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(12-aminododecylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid
PubChem CID57397874
Molecular FormulaC40H55N5O6
Molecular Weight701.91 g/mol
Exact Mass701.42
IUPAC Name2-[2-[3-(12-aminododecylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid
SMILESCc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)O)c(CCC(=O)NCCCCCCCCCCCCN)c2)cc1
InChIInChI=1S/C40H55N5O6/c1-29-14-13-15-30(2)39(29)45-40(50)44-33-19-16-31(17-20-33)26-37(47)43-34-21-22-35(51-28-38(48)49)32(27-34)18-23-36(46)42-25-12-10-8-6-4-3-5-7-9-11-24-41/h13-17,19-22,27H,3-12,18,23-26,28,41H2,1-2H3,(H,42,46)(H,43,47)(H,48,49)(H2,44,45,50)
InChIKeyBOIYJMORAMVNAF-UHFFFAOYSA-N
XLogP7.50
TPSA171.88 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.91
LogP ≤ 57.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(12-aminododecylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid?
The IUPAC name of 2-[2-[3-(12-aminododecylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid (CID 57397874) is 2-[2-[3-(12-aminododecylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[3-(12-aminododecylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[3-(12-aminododecylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid is Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)O)c(CCC(=O)NCCCCCCCCCCCCN)c2)cc1.
What is the InChIKey of 2-[2-[3-(12-aminododecylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid?
The InChIKey is BOIYJMORAMVNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55N5O6/c1-29-14-13-15-30(2)39(29)45-40(50)44-33-19-16-31(17-20-33)26-37(47)43-34-21-22-35(51-28-38(48)49)32(27-34)18-23-36(46)42-25-12-10-8-6-4-3-5-7-9-11-24-41/h13-17,19-22,27H,3-12,18,23-26,28,41H2,1-2H3,(H,42,46)(H,43,47)(H,48,49)(H2,44,45,50).
What are the key properties of 2-[2-[3-(12-aminododecylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid?
2-[2-[3-(12-aminododecylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid has a molecular weight of 701.91 g/mol, XLogP of 7.50, 23 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(12-aminododecylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid is sourced from PubChem (CID 57397874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).