2-[4-(carboxymethyl)-7-[2-[carboxymethyl-[[4-(cyclodecylcarbamothioylamino)phenyl]methyl]amino]ethyl]-1,4,7-triazonan-1-yl]acetic acid

C32H52N6O6S — CID 146356906

IUPAC2-[4-(carboxymethyl)-7-[2-[carboxymethyl-[[4-(cyclodecylcarbamothioylamino)phenyl]methyl]amino]ethyl]-1,4,7-triazonan-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CCN(CC(=O)O)Cc2ccc(NC(=S)NC3CCCCCCCCC3)cc2)CCN(CC(=O)O)CC1
InChIInChI=1S/C32H52N6O6S/c39-29(40)23-36-17-14-35(15-18-37(20-19-36)24-30(41)42)16-21-38(25-31(43)44)22-26-10-12-28(13-11-26)34-32(45)33-27-8-6-4-2-1-3-5-7-9-27/h10-13,27H,1-9,14-25H2,(H,39,40)(H,41,42)(H,43,44)(H2,33,34,45)
InChIKeyYRDOBIQRYXHGQL-UHFFFAOYSA-N
MW648.87 g/mol
LogP2.84
Rot. Bonds13

About 2-[4-(carboxymethyl)-7-[2-[carboxymethyl-[[4-(cyclodecylcarbamothioylamino)phenyl]methyl]amino]ethyl]-1,4,7-triazonan-1-yl]acetic acid

2-[4-(carboxymethyl)-7-[2-[carboxymethyl-[[4-(cyclodecylcarbamothioylamino)phenyl]methyl]amino]ethyl]-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 146356906) has the molecular formula C32H52N6O6S and a molecular weight of 648.87 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-[2-[carboxymethyl-[[4-(cyclodecylcarbamothioylamino)phenyl]methyl]amino]ethyl]-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-7-[2-[carboxymethyl-[[4-(cyclodecylcarbamothioylamino)phenyl]methyl]amino]ethyl]-1,4,7-triazonan-1-yl]acetic acid
PubChem CID146356906
Molecular FormulaC32H52N6O6S
Molecular Weight648.87 g/mol
Exact Mass648.37
IUPAC Name2-[4-(carboxymethyl)-7-[2-[carboxymethyl-[[4-(cyclodecylcarbamothioylamino)phenyl]methyl]amino]ethyl]-1,4,7-triazonan-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CCN(CC(=O)O)Cc2ccc(NC(=S)NC3CCCCCCCCC3)cc2)CCN(CC(=O)O)CC1
InChIInChI=1S/C32H52N6O6S/c39-29(40)23-36-17-14-35(15-18-37(20-19-36)24-30(41)42)16-21-38(25-31(43)44)22-26-10-12-28(13-11-26)34-32(45)33-27-8-6-4-2-1-3-5-7-9-27/h10-13,27H,1-9,14-25H2,(H,39,40)(H,41,42)(H,43,44)(H2,33,34,45)
InChIKeyYRDOBIQRYXHGQL-UHFFFAOYSA-N
XLogP2.84
TPSA148.92 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.87
LogP ≤ 52.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[7,10-bis(carboxymethyl)-6-[[4-(cyclooctylcarbamothioylamino)phenyl]methyl]-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 167140825
methyl 2-[4-(cycloheptylcarbamothioylamino)phenyl]acetate
CID 943661
2-[4,7,10-tris[2-[bis(carboxymethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118005296
1-cycloheptyl-3-phenylthiourea
CID 4085620
1-cyclohexyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]thiourea
CID 47510342
ethyl 4-(cyclododecylcarbamothioylamino)benzoate
CID 19652499
1-cyclohexyl-3-[4-[ethyl(propan-2-yl)amino]phenyl]thiourea
CID 7941710
bis(2-[4,7-bis(carboxymethyl)-5-[[4-(ethylcarbamothioylamino)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid);methane
CID 160633198
2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-(2-iodo-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 138736147
1-(4-chlorophenyl)-3-cyclododecylthiourea
CID 17263329
2-[7-[2-[carboxymethyl(ethyl)amino]ethyl]-4-ethyl-1,4,7-triazecan-1-yl]acetic acid
CID 169192584
1-cycloheptyl-3-(4-ethoxyphenyl)thiourea
CID 8627943

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-[2-[carboxymethyl-[[4-(cyclodecylcarbamothioylamino)phenyl]methyl]amino]ethyl]-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-7-[2-[carboxymethyl-[[4-(cyclodecylcarbamothioylamino)phenyl]methyl]amino]ethyl]-1,4,7-triazonan-1-yl]acetic acid (CID 146356906) is 2-[4-(carboxymethyl)-7-[2-[carboxymethyl-[[4-(cyclodecylcarbamothioylamino)phenyl]methyl]amino]ethyl]-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-7-[2-[carboxymethyl-[[4-(cyclodecylcarbamothioylamino)phenyl]methyl]amino]ethyl]-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-7-[2-[carboxymethyl-[[4-(cyclodecylcarbamothioylamino)phenyl]methyl]amino]ethyl]-1,4,7-triazonan-1-yl]acetic acid is O=C(O)CN1CCN(CCN(CC(=O)O)Cc2ccc(NC(=S)NC3CCCCCCCCC3)cc2)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(carboxymethyl)-7-[2-[carboxymethyl-[[4-(cyclodecylcarbamothioylamino)phenyl]methyl]amino]ethyl]-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is YRDOBIQRYXHGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N6O6S/c39-29(40)23-36-17-14-35(15-18-37(20-19-36)24-30(41)42)16-21-38(25-31(43)44)22-26-10-12-28(13-11-26)34-32(45)33-27-8-6-4-2-1-3-5-7-9-27/h10-13,27H,1-9,14-25H2,(H,39,40)(H,41,42)(H,43,44)(H2,33,34,45).
What are the key properties of 2-[4-(carboxymethyl)-7-[2-[carboxymethyl-[[4-(cyclodecylcarbamothioylamino)phenyl]methyl]amino]ethyl]-1,4,7-triazonan-1-yl]acetic acid?
2-[4-(carboxymethyl)-7-[2-[carboxymethyl-[[4-(cyclodecylcarbamothioylamino)phenyl]methyl]amino]ethyl]-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 648.87 g/mol, XLogP of 2.84, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-7-[2-[carboxymethyl-[[4-(cyclodecylcarbamothioylamino)phenyl]methyl]amino]ethyl]-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 146356906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).