3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid

C31H57N5O8 — CID 175727288

IUPAC3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(C2CCNC2C(=O)O)CCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H57N5O8/c1-29(2,3)42-24(37)20-33-12-14-34(21-25(38)43-30(4,5)6)16-18-36(23-10-11-32-27(23)28(40)41)19-17-35(15-13-33)22-26(39)44-31(7,8)9/h23,27,32H,10-22H2,1-9H3,(H,40,41)
InChIKeyDHKMURDNADWZNP-UHFFFAOYSA-N
MW627.82 g/mol
LogP1.05
Rot. Bonds8

About 3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid

3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid (PubChem CID 175727288) has the molecular formula C31H57N5O8 and a molecular weight of 627.82 g/mol. Its IUPAC name is 3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid
PubChem CID175727288
Molecular FormulaC31H57N5O8
Molecular Weight627.82 g/mol
Exact Mass627.42
IUPAC Name3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(C2CCNC2C(=O)O)CCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H57N5O8/c1-29(2,3)42-24(37)20-33-12-14-34(21-25(38)43-30(4,5)6)16-18-36(23-10-11-32-27(23)28(40)41)19-17-35(15-13-33)22-26(39)44-31(7,8)9/h23,27,32H,10-22H2,1-9H3,(H,40,41)
InChIKeyDHKMURDNADWZNP-UHFFFAOYSA-N
XLogP1.05
TPSA141.19 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.82
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid (CID 175727288) is 3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(C2CCNC2C(=O)O)CCN(CC(=O)OC(C)(C)C)CC1.
What is the InChIKey of 3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is DHKMURDNADWZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H57N5O8/c1-29(2,3)42-24(37)20-33-12-14-34(21-25(38)43-30(4,5)6)16-18-36(23-10-11-32-27(23)28(40)41)19-17-35(15-13-33)22-26(39)44-31(7,8)9/h23,27,32H,10-22H2,1-9H3,(H,40,41).
What are the key properties of 3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid?
3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 627.82 g/mol, XLogP of 1.05, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175727288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).