6-[3,5-bis(methylsulfanylmethyl)phenyl]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid

C30H46N4O9S2 — CID 176872296

IUPAC6-[3,5-bis(methylsulfanylmethyl)phenyl]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
SMILESCSCc1cc(CSC)cc(CC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1
InChIInChI=1S/C30H46N4O9S2/c1-44-20-23-13-22(14-24(15-23)21-45-2)16-25(35)3-4-26(30(42)43)34-11-9-32(18-28(38)39)7-5-31(17-27(36)37)6-8-33(10-12-34)19-29(40)41/h13-15,26H,3-12,16-21H2,1-2H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)
InChIKeyRNPZGMNNWAPRKF-UHFFFAOYSA-N
MW670.85 g/mol
LogP1.23
Rot. Bonds17

About 6-[3,5-bis(methylsulfanylmethyl)phenyl]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid

6-[3,5-bis(methylsulfanylmethyl)phenyl]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid (PubChem CID 176872296) has the molecular formula C30H46N4O9S2 and a molecular weight of 670.85 g/mol. Its IUPAC name is 6-[3,5-bis(methylsulfanylmethyl)phenyl]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[3,5-bis(methylsulfanylmethyl)phenyl]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
PubChem CID176872296
Molecular FormulaC30H46N4O9S2
Molecular Weight670.85 g/mol
Exact Mass670.27
IUPAC Name6-[3,5-bis(methylsulfanylmethyl)phenyl]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
SMILESCSCc1cc(CSC)cc(CC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1
InChIInChI=1S/C30H46N4O9S2/c1-44-20-23-13-22(14-24(15-23)21-45-2)16-25(35)3-4-26(30(42)43)34-11-9-32(18-28(38)39)7-5-31(17-27(36)37)6-8-33(10-12-34)19-29(40)41/h13-15,26H,3-12,16-21H2,1-2H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)
InChIKeyRNPZGMNNWAPRKF-UHFFFAOYSA-N
XLogP1.23
TPSA179.23 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.85
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

(2S)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
CID 162642775
5-methylsulfanyl-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 178094289
6-(2,5-dioxopyrrolidin-1-yl)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
CID 171725878
2-[4,10-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid
CID 177035742
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanoic acid
CID 163915951
5-oxo-5-(propan-2-ylamino)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 129093125
(2R)-2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid
CID 118613543
2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid;ethane
CID 144982052
(2R)-2-[4,10-bis(carboxymethyl)-7-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxohept-6-enoic acid
CID 177268550
2-[4,10-bis(carboxymethyl)-7-(1-carboxy-4-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;yttrium
CID 155716047
2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 156732052
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-11-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-5-oxoundecanoic acid
CID 91492800

Frequently Asked Questions

What is the IUPAC name of 6-[3,5-bis(methylsulfanylmethyl)phenyl]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid?
The IUPAC name of 6-[3,5-bis(methylsulfanylmethyl)phenyl]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid (CID 176872296) is 6-[3,5-bis(methylsulfanylmethyl)phenyl]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid.
What is the SMILES notation for 6-[3,5-bis(methylsulfanylmethyl)phenyl]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid?
The canonical SMILES for 6-[3,5-bis(methylsulfanylmethyl)phenyl]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid is CSCc1cc(CSC)cc(CC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1.
What is the InChIKey of 6-[3,5-bis(methylsulfanylmethyl)phenyl]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid?
The InChIKey is RNPZGMNNWAPRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N4O9S2/c1-44-20-23-13-22(14-24(15-23)21-45-2)16-25(35)3-4-26(30(42)43)34-11-9-32(18-28(38)39)7-5-31(17-27(36)37)6-8-33(10-12-34)19-29(40)41/h13-15,26H,3-12,16-21H2,1-2H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43).
What are the key properties of 6-[3,5-bis(methylsulfanylmethyl)phenyl]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid?
6-[3,5-bis(methylsulfanylmethyl)phenyl]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid has a molecular weight of 670.85 g/mol, XLogP of 1.23, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,5-bis(methylsulfanylmethyl)phenyl]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid is sourced from PubChem (CID 176872296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).