2-[7-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethylamino]-2-oxo-1-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C38H68N10O16 — CID 57049672

IUPAC2-[7-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethylamino]-2-oxo-1-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(=O)NCCOCCOCCNC(=O)C(N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C38H68N10O16/c1-30(49)39-2-20-63-22-23-64-21-3-40-37(62)38(47-16-12-43(26-33(54)55)8-4-41(24-31(50)51)5-9-44(13-17-47)27-34(56)57)48-18-14-45(28-35(58)59)10-6-42(25-32(52)53)7-11-46(15-19-48)29-36(60)61/h38H,2-29H2,1H3,(H,39,49)(H,40,62)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)
InChIKeyNWJGRCLZKGYONR-UHFFFAOYSA-N
MW921.02 g/mol
LogP-5.45
Rot. Bonds24

About 2-[7-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethylamino]-2-oxo-1-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[7-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethylamino]-2-oxo-1-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 57049672) has the molecular formula C38H68N10O16 and a molecular weight of 921.02 g/mol. Its IUPAC name is 2-[7-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethylamino]-2-oxo-1-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethylamino]-2-oxo-1-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID57049672
Molecular FormulaC38H68N10O16
Molecular Weight921.02 g/mol
Exact Mass920.48
IUPAC Name2-[7-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethylamino]-2-oxo-1-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(=O)NCCOCCOCCNC(=O)C(N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C38H68N10O16/c1-30(49)39-2-20-63-22-23-64-21-3-40-37(62)38(47-16-12-43(26-33(54)55)8-4-41(24-31(50)51)5-9-44(13-17-47)27-34(56)57)48-18-14-45(28-35(58)59)10-6-42(25-32(52)53)7-11-46(15-19-48)29-36(60)61/h38H,2-29H2,1H3,(H,39,49)(H,40,62)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)
InChIKeyNWJGRCLZKGYONR-UHFFFAOYSA-N
XLogP-5.45
TPSA326.38 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.02
LogP ≤ 5-5.45
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-[7-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethylamino]-2-oxo-1-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethylamino]-2-oxo-1-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[7-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethylamino]-2-oxo-1-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 57049672) is 2-[7-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethylamino]-2-oxo-1-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[7-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethylamino]-2-oxo-1-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[7-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethylamino]-2-oxo-1-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(=O)NCCOCCOCCNC(=O)C(N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[7-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethylamino]-2-oxo-1-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is NWJGRCLZKGYONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H68N10O16/c1-30(49)39-2-20-63-22-23-64-21-3-40-37(62)38(47-16-12-43(26-33(54)55)8-4-41(24-31(50)51)5-9-44(13-17-47)27-34(56)57)48-18-14-45(28-35(58)59)10-6-42(25-32(52)53)7-11-46(15-19-48)29-36(60)61/h38H,2-29H2,1H3,(H,39,49)(H,40,62)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61).
What are the key properties of 2-[7-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethylamino]-2-oxo-1-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[7-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethylamino]-2-oxo-1-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 921.02 g/mol, XLogP of -5.45, 24 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethylamino]-2-oxo-1-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 57049672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).