2-[7-(carboxymethyl)-4-[2-oxo-2-(1-phenylethylamino)ethyl]-10-[2-[[2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)acetyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C38H65N7O11 — CID 122380737

IUPAC2-[7-(carboxymethyl)-4-[2-oxo-2-(1-phenylethylamino)ethyl]-10-[2-[[2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)acetyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(NC(=O)CN1CCN(CC(=O)O)CCN(CCNC(=O)CN2CCOCCOCCOCCOCCOCC2)CCN(CC(=O)O)CC1)c1ccccc1
InChIInChI=1S/C38H65N7O11/c1-33(34-5-3-2-4-6-34)40-36(47)30-42-13-15-43(31-37(48)49)11-9-41(10-12-44(16-14-42)32-38(50)51)8-7-39-35(46)29-45-17-19-52-21-23-54-25-27-56-28-26-55-24-22-53-20-18-45/h2-6,33H,7-32H2,1H3,(H,39,46)(H,40,47)(H,48,49)(H,50,51)
InChIKeyIYEPLXMXLBPBSB-UHFFFAOYSA-N
MW795.98 g/mol
LogP-1.23
Rot. Bonds13

About 2-[7-(carboxymethyl)-4-[2-oxo-2-(1-phenylethylamino)ethyl]-10-[2-[[2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)acetyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[7-(carboxymethyl)-4-[2-oxo-2-(1-phenylethylamino)ethyl]-10-[2-[[2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)acetyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 122380737) has the molecular formula C38H65N7O11 and a molecular weight of 795.98 g/mol. Its IUPAC name is 2-[7-(carboxymethyl)-4-[2-oxo-2-(1-phenylethylamino)ethyl]-10-[2-[[2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)acetyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(carboxymethyl)-4-[2-oxo-2-(1-phenylethylamino)ethyl]-10-[2-[[2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)acetyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID122380737
Molecular FormulaC38H65N7O11
Molecular Weight795.98 g/mol
Exact Mass795.47
IUPAC Name2-[7-(carboxymethyl)-4-[2-oxo-2-(1-phenylethylamino)ethyl]-10-[2-[[2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)acetyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(NC(=O)CN1CCN(CC(=O)O)CCN(CCNC(=O)CN2CCOCCOCCOCCOCCOCC2)CCN(CC(=O)O)CC1)c1ccccc1
InChIInChI=1S/C38H65N7O11/c1-33(34-5-3-2-4-6-34)40-36(47)30-42-13-15-43(31-37(48)49)11-9-41(10-12-44(16-14-42)32-38(50)51)8-7-39-35(46)29-45-17-19-52-21-23-54-25-27-56-28-26-55-24-22-53-20-18-45/h2-6,33H,7-32H2,1H3,(H,39,46)(H,40,47)(H,48,49)(H,50,51)
InChIKeyIYEPLXMXLBPBSB-UHFFFAOYSA-N
XLogP-1.23
TPSA195.15 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.98
LogP ≤ 5-1.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 2-[7-(carboxymethyl)-4-[2-oxo-2-(1-phenylethylamino)ethyl]-10-[2-[[2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)acetyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(carboxymethyl)-4-[2-oxo-2-(1-phenylethylamino)ethyl]-10-[2-[[2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)acetyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[7-(carboxymethyl)-4-[2-oxo-2-(1-phenylethylamino)ethyl]-10-[2-[[2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)acetyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 122380737) is 2-[7-(carboxymethyl)-4-[2-oxo-2-(1-phenylethylamino)ethyl]-10-[2-[[2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)acetyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[7-(carboxymethyl)-4-[2-oxo-2-(1-phenylethylamino)ethyl]-10-[2-[[2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)acetyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[7-(carboxymethyl)-4-[2-oxo-2-(1-phenylethylamino)ethyl]-10-[2-[[2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)acetyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(NC(=O)CN1CCN(CC(=O)O)CCN(CCNC(=O)CN2CCOCCOCCOCCOCCOCC2)CCN(CC(=O)O)CC1)c1ccccc1.
What is the InChIKey of 2-[7-(carboxymethyl)-4-[2-oxo-2-(1-phenylethylamino)ethyl]-10-[2-[[2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)acetyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is IYEPLXMXLBPBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H65N7O11/c1-33(34-5-3-2-4-6-34)40-36(47)30-42-13-15-43(31-37(48)49)11-9-41(10-12-44(16-14-42)32-38(50)51)8-7-39-35(46)29-45-17-19-52-21-23-54-25-27-56-28-26-55-24-22-53-20-18-45/h2-6,33H,7-32H2,1H3,(H,39,46)(H,40,47)(H,48,49)(H,50,51).
What are the key properties of 2-[7-(carboxymethyl)-4-[2-oxo-2-(1-phenylethylamino)ethyl]-10-[2-[[2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)acetyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[7-(carboxymethyl)-4-[2-oxo-2-(1-phenylethylamino)ethyl]-10-[2-[[2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)acetyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 795.98 g/mol, XLogP of -1.23, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(carboxymethyl)-4-[2-oxo-2-(1-phenylethylamino)ethyl]-10-[2-[[2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)acetyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 122380737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).