3-[(2S,5S,8S,11S)-5,8,11-tris(2-carboxyethyl)-1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]propanoic acid

C28H44N4O16 — CID 151642240

IUPAC3-[(2S,5S,8S,11S)-5,8,11-tris(2-carboxyethyl)-1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]propanoic acid
SMILESO=C(O)CC[C@H]1CN(CC(=O)O)[C@@H](CCC(=O)O)CN(CC(=O)O)[C@@H](CCC(=O)O)CN(CC(=O)O)[C@@H](CCC(=O)O)CN1CC(=O)O
InChIInChI=1S/C28H44N4O16/c33-21(34)5-1-17-9-30(14-26(43)44)19(3-7-23(37)38)11-32(16-28(47)48)20(4-8-24(39)40)12-31(15-27(45)46)18(2-6-22(35)36)10-29(17)13-25(41)42/h17-20H,1-16H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)/t17-,18-,19-,20-/m0/s1
InChIKeyQSTRWJYKDLDRRD-MUGJNUQGSA-N
MW692.67 g/mol
LogP-1.52
Rot. Bonds20

About 3-[(2S,5S,8S,11S)-5,8,11-tris(2-carboxyethyl)-1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]propanoic acid

3-[(2S,5S,8S,11S)-5,8,11-tris(2-carboxyethyl)-1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]propanoic acid (PubChem CID 151642240) has the molecular formula C28H44N4O16 and a molecular weight of 692.67 g/mol. Its IUPAC name is 3-[(2S,5S,8S,11S)-5,8,11-tris(2-carboxyethyl)-1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S,5S,8S,11S)-5,8,11-tris(2-carboxyethyl)-1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]propanoic acid
PubChem CID151642240
Molecular FormulaC28H44N4O16
Molecular Weight692.67 g/mol
Exact Mass692.28
IUPAC Name3-[(2S,5S,8S,11S)-5,8,11-tris(2-carboxyethyl)-1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]propanoic acid
SMILESO=C(O)CC[C@H]1CN(CC(=O)O)[C@@H](CCC(=O)O)CN(CC(=O)O)[C@@H](CCC(=O)O)CN(CC(=O)O)[C@@H](CCC(=O)O)CN1CC(=O)O
InChIInChI=1S/C28H44N4O16/c33-21(34)5-1-17-9-30(14-26(43)44)19(3-7-23(37)38)11-32(16-28(47)48)20(4-8-24(39)40)12-31(15-27(45)46)18(2-6-22(35)36)10-29(17)13-25(41)42/h17-20H,1-16H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)/t17-,18-,19-,20-/m0/s1
InChIKeyQSTRWJYKDLDRRD-MUGJNUQGSA-N
XLogP-1.52
TPSA311.36 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.67
LogP ≤ 5-1.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 3-[(2S,5S,8S,11S)-5,8,11-tris(2-carboxyethyl)-1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]propanoic acid with MolForge

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Related Compounds

2-[(2S,5S,8S,11S)-2,5,8,11-tetrakis(3-amino-3-oxopropyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 150087750
2-[(2S,5S,8S,11S)-2,5,8,11-tetrakis(2-amino-2-oxoethyl)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
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2-[(2S,5S,8S,11S)-7,10-bis(carboxymethyl)-2,5,8,11-tetrakis(2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S,8S,11S)-5,8,11-tris(2-carboxyethyl)-1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]propanoic acid?
The IUPAC name of 3-[(2S,5S,8S,11S)-5,8,11-tris(2-carboxyethyl)-1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]propanoic acid (CID 151642240) is 3-[(2S,5S,8S,11S)-5,8,11-tris(2-carboxyethyl)-1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S,5S,8S,11S)-5,8,11-tris(2-carboxyethyl)-1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S,5S,8S,11S)-5,8,11-tris(2-carboxyethyl)-1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]propanoic acid is O=C(O)CC[C@H]1CN(CC(=O)O)[C@@H](CCC(=O)O)CN(CC(=O)O)[C@@H](CCC(=O)O)CN(CC(=O)O)[C@@H](CCC(=O)O)CN1CC(=O)O.
What is the InChIKey of 3-[(2S,5S,8S,11S)-5,8,11-tris(2-carboxyethyl)-1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]propanoic acid?
The InChIKey is QSTRWJYKDLDRRD-MUGJNUQGSA-N. The full InChI is InChI=1S/C28H44N4O16/c33-21(34)5-1-17-9-30(14-26(43)44)19(3-7-23(37)38)11-32(16-28(47)48)20(4-8-24(39)40)12-31(15-27(45)46)18(2-6-22(35)36)10-29(17)13-25(41)42/h17-20H,1-16H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)/t17-,18-,19-,20-/m0/s1.
What are the key properties of 3-[(2S,5S,8S,11S)-5,8,11-tris(2-carboxyethyl)-1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]propanoic acid?
3-[(2S,5S,8S,11S)-5,8,11-tris(2-carboxyethyl)-1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]propanoic acid has a molecular weight of 692.67 g/mol, XLogP of -1.52, 20 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5S,8S,11S)-5,8,11-tris(2-carboxyethyl)-1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]propanoic acid is sourced from PubChem (CID 151642240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).