2-[4,10-bis(carboxymethyl)-7-[6-(2-methylprop-2-enoylamino)hexanoyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C24H41N5O8 — CID 58173678

IUPAC2-[4,10-bis(carboxymethyl)-7-[6-(2-methylprop-2-enoylamino)hexanoyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESC=C(C)C(=O)NCCCCCC(=O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C24H41N5O8/c1-19(2)24(37)25-7-5-3-4-6-20(30)29-14-12-27(17-22(33)34)10-8-26(16-21(31)32)9-11-28(13-15-29)18-23(35)36/h1,3-18H2,2H3,(H,25,37)(H,31,32)(H,33,34)(H,35,36)
InChIKeyANDXFTASPCJGJB-UHFFFAOYSA-N
MW527.62 g/mol
LogP-0.76
Rot. Bonds13

About 2-[4,10-bis(carboxymethyl)-7-[6-(2-methylprop-2-enoylamino)hexanoyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,10-bis(carboxymethyl)-7-[6-(2-methylprop-2-enoylamino)hexanoyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 58173678) has the molecular formula C24H41N5O8 and a molecular weight of 527.62 g/mol. Its IUPAC name is 2-[4,10-bis(carboxymethyl)-7-[6-(2-methylprop-2-enoylamino)hexanoyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,10-bis(carboxymethyl)-7-[6-(2-methylprop-2-enoylamino)hexanoyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID58173678
Molecular FormulaC24H41N5O8
Molecular Weight527.62 g/mol
Exact Mass527.30
IUPAC Name2-[4,10-bis(carboxymethyl)-7-[6-(2-methylprop-2-enoylamino)hexanoyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESC=C(C)C(=O)NCCCCCC(=O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C24H41N5O8/c1-19(2)24(37)25-7-5-3-4-6-20(30)29-14-12-27(17-22(33)34)10-8-26(16-21(31)32)9-11-28(13-15-29)18-23(35)36/h1,3-18H2,2H3,(H,25,37)(H,31,32)(H,33,34)(H,35,36)
InChIKeyANDXFTASPCJGJB-UHFFFAOYSA-N
XLogP-0.76
TPSA171.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 5-0.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis(carboxymethyl)-7-[6-(2-methylprop-2-enoylamino)hexanoyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,10-bis(carboxymethyl)-7-[6-(2-methylprop-2-enoylamino)hexanoyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 58173678) is 2-[4,10-bis(carboxymethyl)-7-[6-(2-methylprop-2-enoylamino)hexanoyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,10-bis(carboxymethyl)-7-[6-(2-methylprop-2-enoylamino)hexanoyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,10-bis(carboxymethyl)-7-[6-(2-methylprop-2-enoylamino)hexanoyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is C=C(C)C(=O)NCCCCCC(=O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,10-bis(carboxymethyl)-7-[6-(2-methylprop-2-enoylamino)hexanoyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is ANDXFTASPCJGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O8/c1-19(2)24(37)25-7-5-3-4-6-20(30)29-14-12-27(17-22(33)34)10-8-26(16-21(31)32)9-11-28(13-15-29)18-23(35)36/h1,3-18H2,2H3,(H,25,37)(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 2-[4,10-bis(carboxymethyl)-7-[6-(2-methylprop-2-enoylamino)hexanoyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,10-bis(carboxymethyl)-7-[6-(2-methylprop-2-enoylamino)hexanoyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 527.62 g/mol, XLogP of -0.76, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,10-bis(carboxymethyl)-7-[6-(2-methylprop-2-enoylamino)hexanoyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 58173678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).