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

C24H40N8O12 — CID 150742952

IUPAC2-[(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
SMILESNC(=O)C[C@H]1CN(CC(=O)O)[C@@H](CC(N)=O)CN(CC(=O)O)[C@@H](CC(N)=O)CN(CC(=O)O)[C@@H](CC(N)=O)CN1CC(=O)O
InChIInChI=1S/C24H40N8O12/c25-17(33)1-13-5-30(10-22(39)40)15(3-19(27)35)7-32(12-24(43)44)16(4-20(28)36)8-31(11-23(41)42)14(2-18(26)34)6-29(13)9-21(37)38/h13-16H,1-12H2,(H2,25,33)(H2,26,34)(H2,27,35)(H2,28,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)/t13-,14-,15-,16-/m0/s1
InChIKeyJUFYZVCVGRACJV-VGWMRTNUSA-N
MW632.63 g/mol
LogP-5.48
Rot. Bonds16

About 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

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 (PubChem CID 150742952) has the molecular formula C24H40N8O12 and a molecular weight of 632.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID150742952
Molecular FormulaC24H40N8O12
Molecular Weight632.63 g/mol
Exact Mass632.28
IUPAC Name2-[(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
SMILESNC(=O)C[C@H]1CN(CC(=O)O)[C@@H](CC(N)=O)CN(CC(=O)O)[C@@H](CC(N)=O)CN(CC(=O)O)[C@@H](CC(N)=O)CN1CC(=O)O
InChIInChI=1S/C24H40N8O12/c25-17(33)1-13-5-30(10-22(39)40)15(3-19(27)35)7-32(12-24(43)44)16(4-20(28)36)8-31(11-23(41)42)14(2-18(26)34)6-29(13)9-21(37)38/h13-16H,1-12H2,(H2,25,33)(H2,26,34)(H2,27,35)(H2,28,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)/t13-,14-,15-,16-/m0/s1
InChIKeyJUFYZVCVGRACJV-VGWMRTNUSA-N
XLogP-5.48
TPSA334.52 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.63
LogP ≤ 5-5.48
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

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
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
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CID 88635384
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2-(2-amino-4-methylimidazolidin-1-yl)acetic acid
CID 126621690
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
CID 153325403
2-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]acetic acid
CID 83817785
CID 163579114
CID 163579114
2-(6-azabicyclo[3.2.0]heptan-6-yl)acetic acid
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 150742952) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)C[C@H]1CN(CC(=O)O)[C@@H](CC(N)=O)CN(CC(=O)O)[C@@H](CC(N)=O)CN(CC(=O)O)[C@@H](CC(N)=O)CN1CC(=O)O.
What is the InChIKey of 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?
The InChIKey is JUFYZVCVGRACJV-VGWMRTNUSA-N. The full InChI is InChI=1S/C24H40N8O12/c25-17(33)1-13-5-30(10-22(39)40)15(3-19(27)35)7-32(12-24(43)44)16(4-20(28)36)8-31(11-23(41)42)14(2-18(26)34)6-29(13)9-21(37)38/h13-16H,1-12H2,(H2,25,33)(H2,26,34)(H2,27,35)(H2,28,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)/t13-,14-,15-,16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 632.63 g/mol, XLogP of -5.48, 16 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 150742952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).