2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[4-[5-(2-ethoxy-6-methoxyphenyl)-3-formylpyrazol-1-yl]-3-propan-2-ylbenzoyl]-methylamino]butyl-methylamino]propyl-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C49H73N9O11 — CID 146479742

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[4-[5-(2-ethoxy-6-methoxyphenyl)-3-formylpyrazol-1-yl]-3-propan-2-ylbenzoyl]-methylamino]butyl-methylamino]propyl-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCOc1cccc(OC)c1-c1cc(C=O)nn1-c1ccc(C(=O)N(C)CCCCN(C)CCCN(C)C(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1C(C)C
InChIInChI=1S/C49H73N9O11/c1-8-69-43-14-11-13-42(68-7)48(43)41-30-38(35-59)50-58(41)40-16-15-37(29-39(40)36(2)3)49(67)53(6)19-10-9-17-51(4)18-12-20-52(5)44(60)31-54-21-23-55(32-45(61)62)25-27-57(34-47(65)66)28-26-56(24-22-54)33-46(63)64/h11,13-16,29-30,35-36H,8-10,12,17-28,31-34H2,1-7H3,(H,61,62)(H,63,64)(H,65,66)
InChIKeyCSFCWQZDPPSKID-UHFFFAOYSA-N
MW964.17 g/mol
LogP2.99
Rot. Bonds25

About 2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[4-[5-(2-ethoxy-6-methoxyphenyl)-3-formylpyrazol-1-yl]-3-propan-2-ylbenzoyl]-methylamino]butyl-methylamino]propyl-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[4-[5-(2-ethoxy-6-methoxyphenyl)-3-formylpyrazol-1-yl]-3-propan-2-ylbenzoyl]-methylamino]butyl-methylamino]propyl-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 146479742) has the molecular formula C49H73N9O11 and a molecular weight of 964.17 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[4-[5-(2-ethoxy-6-methoxyphenyl)-3-formylpyrazol-1-yl]-3-propan-2-ylbenzoyl]-methylamino]butyl-methylamino]propyl-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[4-[5-(2-ethoxy-6-methoxyphenyl)-3-formylpyrazol-1-yl]-3-propan-2-ylbenzoyl]-methylamino]butyl-methylamino]propyl-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID146479742
Molecular FormulaC49H73N9O11
Molecular Weight964.17 g/mol
Exact Mass963.54
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[4-[5-(2-ethoxy-6-methoxyphenyl)-3-formylpyrazol-1-yl]-3-propan-2-ylbenzoyl]-methylamino]butyl-methylamino]propyl-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCOc1cccc(OC)c1-c1cc(C=O)nn1-c1ccc(C(=O)N(C)CCCCN(C)CCCN(C)C(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1C(C)C
InChIInChI=1S/C49H73N9O11/c1-8-69-43-14-11-13-42(68-7)48(43)41-30-38(35-59)50-58(41)40-16-15-37(29-39(40)36(2)3)49(67)53(6)19-10-9-17-51(4)18-12-20-52(5)44(60)31-54-21-23-55(32-45(61)62)25-27-57(34-47(65)66)28-26-56(24-22-54)33-46(63)64/h11,13-16,29-30,35-36H,8-10,12,17-28,31-34H2,1-7H3,(H,61,62)(H,63,64)(H,65,66)
InChIKeyCSFCWQZDPPSKID-UHFFFAOYSA-N
XLogP2.99
TPSA222.07 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.17
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[4-[5-(2-ethoxy-6-methoxyphenyl)-3-formylpyrazol-1-yl]-3-propan-2-ylbenzoyl]-methylamino]butyl-methylamino]propyl-methylamino]-2-oxoethyl]-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-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[4-[5-(2-ethoxy-6-methoxyphenyl)-3-formylpyrazol-1-yl]-3-propan-2-ylbenzoyl]-methylamino]butyl-methylamino]propyl-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[4-[5-(2-ethoxy-6-methoxyphenyl)-3-formylpyrazol-1-yl]-3-propan-2-ylbenzoyl]-methylamino]butyl-methylamino]propyl-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 146479742) is 2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[4-[5-(2-ethoxy-6-methoxyphenyl)-3-formylpyrazol-1-yl]-3-propan-2-ylbenzoyl]-methylamino]butyl-methylamino]propyl-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[4-[5-(2-ethoxy-6-methoxyphenyl)-3-formylpyrazol-1-yl]-3-propan-2-ylbenzoyl]-methylamino]butyl-methylamino]propyl-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[4-[5-(2-ethoxy-6-methoxyphenyl)-3-formylpyrazol-1-yl]-3-propan-2-ylbenzoyl]-methylamino]butyl-methylamino]propyl-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCOc1cccc(OC)c1-c1cc(C=O)nn1-c1ccc(C(=O)N(C)CCCCN(C)CCCN(C)C(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1C(C)C.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[4-[5-(2-ethoxy-6-methoxyphenyl)-3-formylpyrazol-1-yl]-3-propan-2-ylbenzoyl]-methylamino]butyl-methylamino]propyl-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is CSFCWQZDPPSKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H73N9O11/c1-8-69-43-14-11-13-42(68-7)48(43)41-30-38(35-59)50-58(41)40-16-15-37(29-39(40)36(2)3)49(67)53(6)19-10-9-17-51(4)18-12-20-52(5)44(60)31-54-21-23-55(32-45(61)62)25-27-57(34-47(65)66)28-26-56(24-22-54)33-46(63)64/h11,13-16,29-30,35-36H,8-10,12,17-28,31-34H2,1-7H3,(H,61,62)(H,63,64)(H,65,66).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[4-[5-(2-ethoxy-6-methoxyphenyl)-3-formylpyrazol-1-yl]-3-propan-2-ylbenzoyl]-methylamino]butyl-methylamino]propyl-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[4-[5-(2-ethoxy-6-methoxyphenyl)-3-formylpyrazol-1-yl]-3-propan-2-ylbenzoyl]-methylamino]butyl-methylamino]propyl-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 964.17 g/mol, XLogP of 2.99, 25 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[4-[5-(2-ethoxy-6-methoxyphenyl)-3-formylpyrazol-1-yl]-3-propan-2-ylbenzoyl]-methylamino]butyl-methylamino]propyl-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 146479742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).