2-[4,10-bis(carboxymethyl)-7-[[hydroxy-[[4-(methylcarbamoyl)phenyl]methyl]phosphanyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C24H38N5O8P — CID 178047695

IUPAC2-[4,10-bis(carboxymethyl)-7-[[hydroxy-[[4-(methylcarbamoyl)phenyl]methyl]phosphanyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCNC(=O)c1ccc(CP(O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C24H38N5O8P/c1-25-24(36)20-4-2-19(3-5-20)17-38(37)18-29-12-10-27(15-22(32)33)8-6-26(14-21(30)31)7-9-28(11-13-29)16-23(34)35/h2-5,37H,6-18H2,1H3,(H,25,36)(H,30,31)(H,32,33)(H,34,35)
InChIKeyBHHLEJCMITWGLQ-UHFFFAOYSA-N
MW555.57 g/mol
LogP-0.63
Rot. Bonds11

About 2-[4,10-bis(carboxymethyl)-7-[[hydroxy-[[4-(methylcarbamoyl)phenyl]methyl]phosphanyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,10-bis(carboxymethyl)-7-[[hydroxy-[[4-(methylcarbamoyl)phenyl]methyl]phosphanyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 178047695) has the molecular formula C24H38N5O8P and a molecular weight of 555.57 g/mol. Its IUPAC name is 2-[4,10-bis(carboxymethyl)-7-[[hydroxy-[[4-(methylcarbamoyl)phenyl]methyl]phosphanyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,10-bis(carboxymethyl)-7-[[hydroxy-[[4-(methylcarbamoyl)phenyl]methyl]phosphanyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID178047695
Molecular FormulaC24H38N5O8P
Molecular Weight555.57 g/mol
Exact Mass555.25
IUPAC Name2-[4,10-bis(carboxymethyl)-7-[[hydroxy-[[4-(methylcarbamoyl)phenyl]methyl]phosphanyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCNC(=O)c1ccc(CP(O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C24H38N5O8P/c1-25-24(36)20-4-2-19(3-5-20)17-38(37)18-29-12-10-27(15-22(32)33)8-6-26(14-21(30)31)7-9-28(11-13-29)16-23(34)35/h2-5,37H,6-18H2,1H3,(H,25,36)(H,30,31)(H,32,33)(H,34,35)
InChIKeyBHHLEJCMITWGLQ-UHFFFAOYSA-N
XLogP-0.63
TPSA174.19 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.57
LogP ≤ 5-0.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(carboxymethyl)-7-[[hydroxy-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]phosphanyl]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol
CID 172624169
2-[4-(carboxymethyl)-7-[[4-(methylcarbamoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid
CID 177187623
2-[4,7-bis(carboxymethyl)-10-[[4-(sulfanylcarbamoyl)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 148663109
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
4-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-N-methylbenzamide
CID 55409462
N-methyl-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1364206
N-methyl-4-(phosphanylmethyl)benzamide
CID 143273405
2-[4,7-bis(carboxymethyl)-10-[3-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium
CID 162293107
2-[4,7-bis(carboxymethyl)-10-[2-[[1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 20707249
2-[2-[[4-(methylcarbamoyl)phenyl]methylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569186
4-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide
CID 110959433
N-methyl-4-(piperazin-1-ylmethyl)benzamide
CID 82166251

Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis(carboxymethyl)-7-[[hydroxy-[[4-(methylcarbamoyl)phenyl]methyl]phosphanyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,10-bis(carboxymethyl)-7-[[hydroxy-[[4-(methylcarbamoyl)phenyl]methyl]phosphanyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 178047695) is 2-[4,10-bis(carboxymethyl)-7-[[hydroxy-[[4-(methylcarbamoyl)phenyl]methyl]phosphanyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,10-bis(carboxymethyl)-7-[[hydroxy-[[4-(methylcarbamoyl)phenyl]methyl]phosphanyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,10-bis(carboxymethyl)-7-[[hydroxy-[[4-(methylcarbamoyl)phenyl]methyl]phosphanyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CNC(=O)c1ccc(CP(O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[4,10-bis(carboxymethyl)-7-[[hydroxy-[[4-(methylcarbamoyl)phenyl]methyl]phosphanyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is BHHLEJCMITWGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N5O8P/c1-25-24(36)20-4-2-19(3-5-20)17-38(37)18-29-12-10-27(15-22(32)33)8-6-26(14-21(30)31)7-9-28(11-13-29)16-23(34)35/h2-5,37H,6-18H2,1H3,(H,25,36)(H,30,31)(H,32,33)(H,34,35).
What are the key properties of 2-[4,10-bis(carboxymethyl)-7-[[hydroxy-[[4-(methylcarbamoyl)phenyl]methyl]phosphanyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,10-bis(carboxymethyl)-7-[[hydroxy-[[4-(methylcarbamoyl)phenyl]methyl]phosphanyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 555.57 g/mol, XLogP of -0.63, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,10-bis(carboxymethyl)-7-[[hydroxy-[[4-(methylcarbamoyl)phenyl]methyl]phosphanyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 178047695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).