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

C30H58N4O6 — CID 153325403

IUPAC2-[(2S,5S,8S,11S)-7,10-bis(carboxymethyl)-2,5,8,11-tetrakis(2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(C)C[C@H]1CN(CC(=O)O)[C@@H](CC(C)C)CN(CC(=O)O)[C@@H](CC(C)C)CN(CC(=O)O)[C@@H](CC(C)C)CN1
InChIInChI=1S/C30H58N4O6/c1-20(2)9-24-14-32(17-28(35)36)26(11-22(5)6)16-34(19-30(39)40)27(12-23(7)8)15-33(18-29(37)38)25(13-31-24)10-21(3)4/h20-27,31H,9-19H2,1-8H3,(H,35,36)(H,37,38)(H,39,40)/t24-,25-,26-,27-/m0/s1
InChIKeyPPUIDLGKALPHMX-FWEHEUNISA-N
MW570.82 g/mol
LogP3.41
Rot. Bonds14

About 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

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 (PubChem CID 153325403) has the molecular formula C30H58N4O6 and a molecular weight of 570.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(2S,5S,8S,11S)-7,10-bis(carboxymethyl)-2,5,8,11-tetrakis(2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID153325403
Molecular FormulaC30H58N4O6
Molecular Weight570.82 g/mol
Exact Mass570.44
IUPAC Name2-[(2S,5S,8S,11S)-7,10-bis(carboxymethyl)-2,5,8,11-tetrakis(2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(C)C[C@H]1CN(CC(=O)O)[C@@H](CC(C)C)CN(CC(=O)O)[C@@H](CC(C)C)CN(CC(=O)O)[C@@H](CC(C)C)CN1
InChIInChI=1S/C30H58N4O6/c1-20(2)9-24-14-32(17-28(35)36)26(11-22(5)6)16-34(19-30(39)40)27(12-23(7)8)15-33(18-29(37)38)25(13-31-24)10-21(3)4/h20-27,31H,9-19H2,1-8H3,(H,35,36)(H,37,38)(H,39,40)/t24-,25-,26-,27-/m0/s1
InChIKeyPPUIDLGKALPHMX-FWEHEUNISA-N
XLogP3.41
TPSA133.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.82
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@H]1CN(CC(=O)O)[C@@H](CC(C)C)CN(CC(=O)O)[C@@H](CC(C)C)CN(CC(=O)O)[C@@H](CC(C)C)CN1.
What is the InChIKey of 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?
The InChIKey is PPUIDLGKALPHMX-FWEHEUNISA-N. The full InChI is InChI=1S/C30H58N4O6/c1-20(2)9-24-14-32(17-28(35)36)26(11-22(5)6)16-34(19-30(39)40)27(12-23(7)8)15-33(18-29(37)38)25(13-31-24)10-21(3)4/h20-27,31H,9-19H2,1-8H3,(H,35,36)(H,37,38)(H,39,40)/t24-,25-,26-,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 570.82 g/mol, XLogP of 3.41, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153325403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).