2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[4-(pentylcarbamoyl)phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C29H46N6O8 — CID 171640070

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[4-(pentylcarbamoyl)phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCCCCNC(=O)c1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C29H46N6O8/c1-2-3-4-9-30-29(43)24-7-5-23(6-8-24)18-31-25(36)19-32-10-12-33(20-26(37)38)14-16-35(22-28(41)42)17-15-34(13-11-32)21-27(39)40/h5-8H,2-4,9-22H2,1H3,(H,30,43)(H,31,36)(H,37,38)(H,39,40)(H,41,42)
InChIKeyQJNZIGOXHWCZAK-UHFFFAOYSA-N
MW606.72 g/mol
LogP-0.30
Rot. Bonds15

About 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[4-(pentylcarbamoyl)phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[4-(pentylcarbamoyl)phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 171640070) has the molecular formula C29H46N6O8 and a molecular weight of 606.72 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[4-(pentylcarbamoyl)phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[4-(pentylcarbamoyl)phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID171640070
Molecular FormulaC29H46N6O8
Molecular Weight606.72 g/mol
Exact Mass606.34
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[4-(pentylcarbamoyl)phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCCCCNC(=O)c1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C29H46N6O8/c1-2-3-4-9-30-29(43)24-7-5-23(6-8-24)18-31-25(36)19-32-10-12-33(20-26(37)38)14-16-35(22-28(41)42)17-15-34(13-11-32)21-27(39)40/h5-8H,2-4,9-22H2,1H3,(H,30,43)(H,31,36)(H,37,38)(H,39,40)(H,41,42)
InChIKeyQJNZIGOXHWCZAK-UHFFFAOYSA-N
XLogP-0.30
TPSA183.06 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.72
LogP ≤ 5-0.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
2-[4-(carboxymethyl)-10-ethyl-7-[2-[[4-(5-methylheptylcarbamoyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171639408
2-[4-[2-[[4-[[(5R)-5-amino-6-(5-methylhexylamino)-6-oxohexyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171757894
2-[4-(carboxymethyl)-10-ethyl-7-[2-[4-(hexylcarbamoyl)anilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171639410
2-[[1-carboxy-5-[[4-[[[4-[[[4-[3-oxo-3-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]propyl]benzoyl]amino]methyl]benzoyl]amino]methyl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 147156295
2-[4,7-bis(carboxymethyl)-10-[2-[[4-(isoquinolin-1-ylmethylcarbamoyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 145374587
CID 131885807
CID 131885807
4-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]-N-butylbenzamide
CID 78872433
2-[4,7-bis(carboxymethyl)-10-[2-[[4-(methylaminooxymethyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 126714170
4-[(2-methylhydrazinyl)methyl]-N-pentylbenzamide
CID 54400286
N-pentyl-4-propylbenzamide
CID 70894308
2-(4-benzoylpiperazin-1-yl)-N-pentylacetamide
CID 8597427

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[4-(pentylcarbamoyl)phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[4-(pentylcarbamoyl)phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 171640070) is 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[4-(pentylcarbamoyl)phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[4-(pentylcarbamoyl)phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[4-(pentylcarbamoyl)phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCCCCNC(=O)c1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[4-(pentylcarbamoyl)phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is QJNZIGOXHWCZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N6O8/c1-2-3-4-9-30-29(43)24-7-5-23(6-8-24)18-31-25(36)19-32-10-12-33(20-26(37)38)14-16-35(22-28(41)42)17-15-34(13-11-32)21-27(39)40/h5-8H,2-4,9-22H2,1H3,(H,30,43)(H,31,36)(H,37,38)(H,39,40)(H,41,42).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[4-(pentylcarbamoyl)phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[4-(pentylcarbamoyl)phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 606.72 g/mol, XLogP of -0.30, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[4-(pentylcarbamoyl)phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 171640070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).