2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[methylsulfonyl-(2-phenyl-1,3-dioxan-5-yl)amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C28H45N5O11S — CID 67746590

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[methylsulfonyl-(2-phenyl-1,3-dioxan-5-yl)amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCS(=O)(=O)N(CC(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C1COC(c2ccccc2)OC1
InChIInChI=1S/C28H45N5O11S/c1-45(41,42)33(23-20-43-28(44-21-23)22-5-3-2-4-6-22)16-24(34)15-29-7-9-30(17-25(35)36)11-13-32(19-27(39)40)14-12-31(10-8-29)18-26(37)38/h2-6,23-24,28,34H,7-21H2,1H3,(H,35,36)(H,37,38)(H,39,40)
InChIKeyVRDFCQIDYKCTKV-UHFFFAOYSA-N
MW659.76 g/mol
LogP-1.80
Rot. Bonds13

About 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[methylsulfonyl-(2-phenyl-1,3-dioxan-5-yl)amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[methylsulfonyl-(2-phenyl-1,3-dioxan-5-yl)amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 67746590) has the molecular formula C28H45N5O11S and a molecular weight of 659.76 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[methylsulfonyl-(2-phenyl-1,3-dioxan-5-yl)amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[methylsulfonyl-(2-phenyl-1,3-dioxan-5-yl)amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID67746590
Molecular FormulaC28H45N5O11S
Molecular Weight659.76 g/mol
Exact Mass659.28
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[methylsulfonyl-(2-phenyl-1,3-dioxan-5-yl)amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCS(=O)(=O)N(CC(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C1COC(c2ccccc2)OC1
InChIInChI=1S/C28H45N5O11S/c1-45(41,42)33(23-20-43-28(44-21-23)22-5-3-2-4-6-22)16-24(34)15-29-7-9-30(17-25(35)36)11-13-32(19-27(39)40)14-12-31(10-8-29)18-26(37)38/h2-6,23-24,28,34H,7-21H2,1H3,(H,35,36)(H,37,38)(H,39,40)
InChIKeyVRDFCQIDYKCTKV-UHFFFAOYSA-N
XLogP-1.80
TPSA200.93 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.76
LogP ≤ 5-1.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[methylsulfonyl-(2-phenyl-1,3-dioxan-5-yl)amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[methylsulfonyl-(2-phenyl-1,3-dioxan-5-yl)amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[methylsulfonyl-(2-phenyl-1,3-dioxan-5-yl)amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 67746590) is 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[methylsulfonyl-(2-phenyl-1,3-dioxan-5-yl)amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[methylsulfonyl-(2-phenyl-1,3-dioxan-5-yl)amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[methylsulfonyl-(2-phenyl-1,3-dioxan-5-yl)amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CS(=O)(=O)N(CC(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C1COC(c2ccccc2)OC1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[methylsulfonyl-(2-phenyl-1,3-dioxan-5-yl)amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is VRDFCQIDYKCTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N5O11S/c1-45(41,42)33(23-20-43-28(44-21-23)22-5-3-2-4-6-22)16-24(34)15-29-7-9-30(17-25(35)36)11-13-32(19-27(39)40)14-12-31(10-8-29)18-26(37)38/h2-6,23-24,28,34H,7-21H2,1H3,(H,35,36)(H,37,38)(H,39,40).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[methylsulfonyl-(2-phenyl-1,3-dioxan-5-yl)amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[methylsulfonyl-(2-phenyl-1,3-dioxan-5-yl)amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 659.76 g/mol, XLogP of -1.80, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[methylsulfonyl-(2-phenyl-1,3-dioxan-5-yl)amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 67746590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).