2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-[3-[2-[2-[3-[(4-methylbenzoyl)amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid

C35H60N6O9 — CID 163887584

IUPAC2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-[3-[2-[2-[3-[(4-methylbenzoyl)amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid
SMILESCc1ccc(C(=O)NCCCOCCOCCOCCCNC(=O)CCC(C(=O)O)N2CCN(C)CCN(C)CCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C35H60N6O9/c1-29-6-8-30(9-7-29)34(45)37-13-5-23-49-25-27-50-26-24-48-22-4-12-36-32(42)11-10-31(35(46)47)41-20-17-39(3)15-14-38(2)16-18-40(19-21-41)28-33(43)44/h6-9,31H,4-5,10-28H2,1-3H3,(H,36,42)(H,37,45)(H,43,44)(H,46,47)
InChIKeyUPOFVTBCSQNGDH-UHFFFAOYSA-N
MW708.90 g/mol
LogP0.47
Rot. Bonds22

About 2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-[3-[2-[2-[3-[(4-methylbenzoyl)amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid

2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-[3-[2-[2-[3-[(4-methylbenzoyl)amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid (PubChem CID 163887584) has the molecular formula C35H60N6O9 and a molecular weight of 708.90 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-[3-[2-[2-[3-[(4-methylbenzoyl)amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-[3-[2-[2-[3-[(4-methylbenzoyl)amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid
PubChem CID163887584
Molecular FormulaC35H60N6O9
Molecular Weight708.90 g/mol
Exact Mass708.44
IUPAC Name2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-[3-[2-[2-[3-[(4-methylbenzoyl)amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid
SMILESCc1ccc(C(=O)NCCCOCCOCCOCCCNC(=O)CCC(C(=O)O)N2CCN(C)CCN(C)CCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C35H60N6O9/c1-29-6-8-30(9-7-29)34(45)37-13-5-23-49-25-27-50-26-24-48-22-4-12-36-32(42)11-10-31(35(46)47)41-20-17-39(3)15-14-38(2)16-18-40(19-21-41)28-33(43)44/h6-9,31H,4-5,10-28H2,1-3H3,(H,36,42)(H,37,45)(H,43,44)(H,46,47)
InChIKeyUPOFVTBCSQNGDH-UHFFFAOYSA-N
XLogP0.47
TPSA173.45 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.90
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-[3-[2-[2-[3-[(4-methylbenzoyl)amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

5-oxo-5-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylamino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 171508424
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[5-(2-methylpropanoylamino)pentylamino]-5-oxopentanoic acid
CID 166544505
2-[4-[2-[[4-[2-[3-(butylamino)-3-oxopropoxy]ethylcarbamoyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 177166989
5-[2-[2-[2-[[4-[(2S)-2-amino-2-carboxyethyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid
CID 177080599
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-(2-hydrazinylethylamino)-5-oxopentanoic acid
CID 164874681
5-[2-[(2-azidoacetyl)amino]ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 155414899
5-oxo-5-(propan-2-ylamino)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 129093125
4-bromo-N-[3-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide
CID 55429216
7-(carboxymethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid
CID 59078133
2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]carbonyloxyethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 167353222
5-[3-[4-[bis[3-[[4-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-carboxybutanoyl]amino]propyl]amino]butyl-[3-[[4-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-carboxybutanoyl]amino]propyl]amino]propylamino]-2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-oxopentanoic acid
CID 58455090
(2S)-2-[[(1S)-1-carboxy-4-[[(1R)-1-carboxy-4-[[4-[[(5R)-5-carboxy-5-[[(2R)-2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]hexanedioic acid
CID 146688378

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-[3-[2-[2-[3-[(4-methylbenzoyl)amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid?
The IUPAC name of 2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-[3-[2-[2-[3-[(4-methylbenzoyl)amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid (CID 163887584) is 2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-[3-[2-[2-[3-[(4-methylbenzoyl)amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-[3-[2-[2-[3-[(4-methylbenzoyl)amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-[3-[2-[2-[3-[(4-methylbenzoyl)amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid is Cc1ccc(C(=O)NCCCOCCOCCOCCCNC(=O)CCC(C(=O)O)N2CCN(C)CCN(C)CCN(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-[3-[2-[2-[3-[(4-methylbenzoyl)amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid?
The InChIKey is UPOFVTBCSQNGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H60N6O9/c1-29-6-8-30(9-7-29)34(45)37-13-5-23-49-25-27-50-26-24-48-22-4-12-36-32(42)11-10-31(35(46)47)41-20-17-39(3)15-14-38(2)16-18-40(19-21-41)28-33(43)44/h6-9,31H,4-5,10-28H2,1-3H3,(H,36,42)(H,37,45)(H,43,44)(H,46,47).
What are the key properties of 2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-[3-[2-[2-[3-[(4-methylbenzoyl)amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid?
2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-[3-[2-[2-[3-[(4-methylbenzoyl)amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid has a molecular weight of 708.90 g/mol, XLogP of 0.47, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-[3-[2-[2-[3-[(4-methylbenzoyl)amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid is sourced from PubChem (CID 163887584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).