2-[(2S,5S,8S,11S)-2,5,8,11-tetrakis[(2R)-butan-2-yl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C30H58N4O6 — CID 152549918

IUPAC2-[(2S,5S,8S,11S)-2,5,8,11-tetrakis[(2R)-butan-2-yl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC[C@@H](C)[C@H]1CN[C@@H]([C@H](C)CC)CN(CC(=O)O)[C@@H]([C@H](C)CC)CN(CC(=O)O)[C@@H]([C@H](C)CC)CN1CC(=O)O
InChIInChI=1S/C30H58N4O6/c1-9-20(5)24-14-32(17-28(35)36)26(22(7)11-3)16-34(19-30(39)40)27(23(8)12-4)15-33(18-29(37)38)25(13-31-24)21(6)10-2/h20-27,31H,9-19H2,1-8H3,(H,35,36)(H,37,38)(H,39,40)/t20-,21-,22-,23-,24-,25-,26-,27-/m1/s1
InChIKeyYNGTYDYMALPVLR-RCFNSHQYSA-N
MW570.82 g/mol
LogP3.41
Rot. Bonds14

About 2-[(2S,5S,8S,11S)-2,5,8,11-tetrakis[(2R)-butan-2-yl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[(2S,5S,8S,11S)-2,5,8,11-tetrakis[(2R)-butan-2-yl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 152549918) has the molecular formula C30H58N4O6 and a molecular weight of 570.82 g/mol. Its IUPAC name is 2-[(2S,5S,8S,11S)-2,5,8,11-tetrakis[(2R)-butan-2-yl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,5S,8S,11S)-2,5,8,11-tetrakis[(2R)-butan-2-yl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID152549918
Molecular FormulaC30H58N4O6
Molecular Weight570.82 g/mol
Exact Mass570.44
IUPAC Name2-[(2S,5S,8S,11S)-2,5,8,11-tetrakis[(2R)-butan-2-yl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC[C@@H](C)[C@H]1CN[C@@H]([C@H](C)CC)CN(CC(=O)O)[C@@H]([C@H](C)CC)CN(CC(=O)O)[C@@H]([C@H](C)CC)CN1CC(=O)O
InChIInChI=1S/C30H58N4O6/c1-9-20(5)24-14-32(17-28(35)36)26(22(7)11-3)16-34(19-30(39)40)27(23(8)12-4)15-33(18-29(37)38)25(13-31-24)21(6)10-2/h20-27,31H,9-19H2,1-8H3,(H,35,36)(H,37,38)(H,39,40)/t20-,21-,22-,23-,24-,25-,26-,27-/m1/s1
InChIKeyYNGTYDYMALPVLR-RCFNSHQYSA-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)-2,5,8,11-tetrakis[(2R)-butan-2-yl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S,8S,11S)-2,5,8,11-tetrakis[(2R)-butan-2-yl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[(2S,5S,8S,11S)-2,5,8,11-tetrakis[(2R)-butan-2-yl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 152549918) is 2-[(2S,5S,8S,11S)-2,5,8,11-tetrakis[(2R)-butan-2-yl]-7,10-bis(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[(2R)-butan-2-yl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[(2S,5S,8S,11S)-2,5,8,11-tetrakis[(2R)-butan-2-yl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC[C@@H](C)[C@H]1CN[C@@H]([C@H](C)CC)CN(CC(=O)O)[C@@H]([C@H](C)CC)CN(CC(=O)O)[C@@H]([C@H](C)CC)CN1CC(=O)O.
What is the InChIKey of 2-[(2S,5S,8S,11S)-2,5,8,11-tetrakis[(2R)-butan-2-yl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is YNGTYDYMALPVLR-RCFNSHQYSA-N. The full InChI is InChI=1S/C30H58N4O6/c1-9-20(5)24-14-32(17-28(35)36)26(22(7)11-3)16-34(19-30(39)40)27(23(8)12-4)15-33(18-29(37)38)25(13-31-24)21(6)10-2/h20-27,31H,9-19H2,1-8H3,(H,35,36)(H,37,38)(H,39,40)/t20-,21-,22-,23-,24-,25-,26-,27-/m1/s1.
What are the key properties of 2-[(2S,5S,8S,11S)-2,5,8,11-tetrakis[(2R)-butan-2-yl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[(2S,5S,8S,11S)-2,5,8,11-tetrakis[(2R)-butan-2-yl]-7,10-bis(carboxymethyl)-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)-2,5,8,11-tetrakis[(2R)-butan-2-yl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 152549918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).