2-[(2S)-2-hydroxy-3-[4,7,10-tris[(2S)-2-hydroxy-3-(4-methyl-2-sulfophenoxy)propyl]-1,4,7,10-tetrazacyclododec-1-yl]propoxy]-5-methylbenzenesulfonic acid

C48H68N4O20S4 — CID 90794178

IUPAC2-[(2S)-2-hydroxy-3-[4,7,10-tris[(2S)-2-hydroxy-3-(4-methyl-2-sulfophenoxy)propyl]-1,4,7,10-tetrazacyclododec-1-yl]propoxy]-5-methylbenzenesulfonic acid
SMILESCc1ccc(OC[C@@H](O)CN2CCN(C[C@H](O)COc3ccc(C)cc3S(=O)(=O)O)CCN(C[C@H](O)COc3ccc(C)cc3S(=O)(=O)O)CCN(C[C@H](O)COc3ccc(C)cc3S(=O)(=O)O)CC2)c(S(=O)(=O)O)c1
InChIInChI=1S/C48H68N4O20S4/c1-33-5-9-41(45(21-33)73(57,58)59)69-29-37(53)25-49-13-15-50(26-38(54)30-70-42-10-6-34(2)22-46(42)74(60,61)62)17-19-52(28-40(56)32-72-44-12-8-36(4)24-48(44)76(66,67)68)20-18-51(16-14-49)27-39(55)31-71-43-11-7-35(3)23-47(43)75(63,64)65/h5-12,21-24,37-40,53-56H,13-20,25-32H2,1-4H3,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/t37-,38-,39-,40-/m0/s1
InChIKeyVORFZQUEFRPQQX-YKKXUYLKSA-N
MW1149.35 g/mol
LogP1.19
Rot. Bonds24

About 2-[(2S)-2-hydroxy-3-[4,7,10-tris[(2S)-2-hydroxy-3-(4-methyl-2-sulfophenoxy)propyl]-1,4,7,10-tetrazacyclododec-1-yl]propoxy]-5-methylbenzenesulfonic acid

2-[(2S)-2-hydroxy-3-[4,7,10-tris[(2S)-2-hydroxy-3-(4-methyl-2-sulfophenoxy)propyl]-1,4,7,10-tetrazacyclododec-1-yl]propoxy]-5-methylbenzenesulfonic acid (PubChem CID 90794178) has the molecular formula C48H68N4O20S4 and a molecular weight of 1149.35 g/mol. Its IUPAC name is 2-[(2S)-2-hydroxy-3-[4,7,10-tris[(2S)-2-hydroxy-3-(4-methyl-2-sulfophenoxy)propyl]-1,4,7,10-tetrazacyclododec-1-yl]propoxy]-5-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[(2S)-2-hydroxy-3-[4,7,10-tris[(2S)-2-hydroxy-3-(4-methyl-2-sulfophenoxy)propyl]-1,4,7,10-tetrazacyclododec-1-yl]propoxy]-5-methylbenzenesulfonic acid
PubChem CID90794178
Molecular FormulaC48H68N4O20S4
Molecular Weight1149.35 g/mol
Exact Mass1148.33
IUPAC Name2-[(2S)-2-hydroxy-3-[4,7,10-tris[(2S)-2-hydroxy-3-(4-methyl-2-sulfophenoxy)propyl]-1,4,7,10-tetrazacyclododec-1-yl]propoxy]-5-methylbenzenesulfonic acid
SMILESCc1ccc(OC[C@@H](O)CN2CCN(C[C@H](O)COc3ccc(C)cc3S(=O)(=O)O)CCN(C[C@H](O)COc3ccc(C)cc3S(=O)(=O)O)CCN(C[C@H](O)COc3ccc(C)cc3S(=O)(=O)O)CC2)c(S(=O)(=O)O)c1
InChIInChI=1S/C48H68N4O20S4/c1-33-5-9-41(45(21-33)73(57,58)59)69-29-37(53)25-49-13-15-50(26-38(54)30-70-42-10-6-34(2)22-46(42)74(60,61)62)17-19-52(28-40(56)32-72-44-12-8-36(4)24-48(44)76(66,67)68)20-18-51(16-14-49)27-39(55)31-71-43-11-7-35(3)23-47(43)75(63,64)65/h5-12,21-24,37-40,53-56H,13-20,25-32H2,1-4H3,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/t37-,38-,39-,40-/m0/s1
InChIKeyVORFZQUEFRPQQX-YKKXUYLKSA-N
XLogP1.19
TPSA348.28 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001149.35
LogP ≤ 51.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[(2S)-2-hydroxy-3-[4,7,10-tris[(2S)-2-hydroxy-3-(4-methyl-2-sulfophenoxy)propyl]-1,4,7,10-tetrazacyclododec-1-yl]propoxy]-5-methylbenzenesulfonic 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

(2S)-1-(2,5-dimethylphenoxy)-3-[4-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 51629005
1-(2,4-dimethylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2770308
1-(2,4-dimethylphenoxy)-3-piperidin-1-ylpropan-2-ol;hydrochloride
CID 2770287
(2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol
CID 7126932
cyclopropyl-[4-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 52533613
1-(azepan-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 4320215
5-methyl-2-(sulfomethoxy)benzenesulfonic acid
CID 54133458
(2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2,4-dimethylphenoxy)propan-2-ol
CID 30629645
1-(2,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol dichloride
CID 21237602
(2R)-1-(4-benzylpiperazin-1-yl)-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol
CID 34065349
(2S)-1-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 1119168
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-(2,5-dimethylphenoxy)propan-2-ol
CID 16553375

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-hydroxy-3-[4,7,10-tris[(2S)-2-hydroxy-3-(4-methyl-2-sulfophenoxy)propyl]-1,4,7,10-tetrazacyclododec-1-yl]propoxy]-5-methylbenzenesulfonic acid?
The IUPAC name of 2-[(2S)-2-hydroxy-3-[4,7,10-tris[(2S)-2-hydroxy-3-(4-methyl-2-sulfophenoxy)propyl]-1,4,7,10-tetrazacyclododec-1-yl]propoxy]-5-methylbenzenesulfonic acid (CID 90794178) is 2-[(2S)-2-hydroxy-3-[4,7,10-tris[(2S)-2-hydroxy-3-(4-methyl-2-sulfophenoxy)propyl]-1,4,7,10-tetrazacyclododec-1-yl]propoxy]-5-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[(2S)-2-hydroxy-3-[4,7,10-tris[(2S)-2-hydroxy-3-(4-methyl-2-sulfophenoxy)propyl]-1,4,7,10-tetrazacyclododec-1-yl]propoxy]-5-methylbenzenesulfonic acid?
The canonical SMILES for 2-[(2S)-2-hydroxy-3-[4,7,10-tris[(2S)-2-hydroxy-3-(4-methyl-2-sulfophenoxy)propyl]-1,4,7,10-tetrazacyclododec-1-yl]propoxy]-5-methylbenzenesulfonic acid is Cc1ccc(OC[C@@H](O)CN2CCN(C[C@H](O)COc3ccc(C)cc3S(=O)(=O)O)CCN(C[C@H](O)COc3ccc(C)cc3S(=O)(=O)O)CCN(C[C@H](O)COc3ccc(C)cc3S(=O)(=O)O)CC2)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-[(2S)-2-hydroxy-3-[4,7,10-tris[(2S)-2-hydroxy-3-(4-methyl-2-sulfophenoxy)propyl]-1,4,7,10-tetrazacyclododec-1-yl]propoxy]-5-methylbenzenesulfonic acid?
The InChIKey is VORFZQUEFRPQQX-YKKXUYLKSA-N. The full InChI is InChI=1S/C48H68N4O20S4/c1-33-5-9-41(45(21-33)73(57,58)59)69-29-37(53)25-49-13-15-50(26-38(54)30-70-42-10-6-34(2)22-46(42)74(60,61)62)17-19-52(28-40(56)32-72-44-12-8-36(4)24-48(44)76(66,67)68)20-18-51(16-14-49)27-39(55)31-71-43-11-7-35(3)23-47(43)75(63,64)65/h5-12,21-24,37-40,53-56H,13-20,25-32H2,1-4H3,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/t37-,38-,39-,40-/m0/s1.
What are the key properties of 2-[(2S)-2-hydroxy-3-[4,7,10-tris[(2S)-2-hydroxy-3-(4-methyl-2-sulfophenoxy)propyl]-1,4,7,10-tetrazacyclododec-1-yl]propoxy]-5-methylbenzenesulfonic acid?
2-[(2S)-2-hydroxy-3-[4,7,10-tris[(2S)-2-hydroxy-3-(4-methyl-2-sulfophenoxy)propyl]-1,4,7,10-tetrazacyclododec-1-yl]propoxy]-5-methylbenzenesulfonic acid has a molecular weight of 1149.35 g/mol, XLogP of 1.19, 24 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-hydroxy-3-[4,7,10-tris[(2S)-2-hydroxy-3-(4-methyl-2-sulfophenoxy)propyl]-1,4,7,10-tetrazacyclododec-1-yl]propoxy]-5-methylbenzenesulfonic acid is sourced from PubChem (CID 90794178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).