2-[[6-[[[4-(1-benzylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid

C30H30N4O4S — CID 53260290

IUPAC2-[[6-[[[4-(1-benzylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESO=C(O)CNc1cccc(CN(Cc2ccc(C3(Cc4ccccc4)CC3)cc2)S(=O)(=O)c2ccccn2)n1
InChIInChI=1S/C30H30N4O4S/c35-29(36)20-32-27-10-6-9-26(33-27)22-34(39(37,38)28-11-4-5-18-31-28)21-24-12-14-25(15-13-24)30(16-17-30)19-23-7-2-1-3-8-23/h1-15,18H,16-17,19-22H2,(H,32,33)(H,35,36)
InChIKeyGIELTLAIWPTWNP-UHFFFAOYSA-N
MW542.66 g/mol
LogP4.64
Rot. Bonds12

About 2-[[6-[[[4-(1-benzylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid

2-[[6-[[[4-(1-benzylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 53260290) has the molecular formula C30H30N4O4S and a molecular weight of 542.66 g/mol. Its IUPAC name is 2-[[6-[[[4-(1-benzylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[[4-(1-benzylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
PubChem CID53260290
Molecular FormulaC30H30N4O4S
Molecular Weight542.66 g/mol
Exact Mass542.20
IUPAC Name2-[[6-[[[4-(1-benzylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESO=C(O)CNc1cccc(CN(Cc2ccc(C3(Cc4ccccc4)CC3)cc2)S(=O)(=O)c2ccccn2)n1
InChIInChI=1S/C30H30N4O4S/c35-29(36)20-32-27-10-6-9-26(33-27)22-34(39(37,38)28-11-4-5-18-31-28)21-24-12-14-25(15-13-24)30(16-17-30)19-23-7-2-1-3-8-23/h1-15,18H,16-17,19-22H2,(H,32,33)(H,35,36)
InChIKeyGIELTLAIWPTWNP-UHFFFAOYSA-N
XLogP4.64
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.66
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[[4-(1-benzylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[[[4-(1-benzylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (CID 53260290) is 2-[[6-[[[4-(1-benzylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[[4-(1-benzylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[[4-(1-benzylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is O=C(O)CNc1cccc(CN(Cc2ccc(C3(Cc4ccccc4)CC3)cc2)S(=O)(=O)c2ccccn2)n1.
What is the InChIKey of 2-[[6-[[[4-(1-benzylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is GIELTLAIWPTWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4S/c35-29(36)20-32-27-10-6-9-26(33-27)22-34(39(37,38)28-11-4-5-18-31-28)21-24-12-14-25(15-13-24)30(16-17-30)19-23-7-2-1-3-8-23/h1-15,18H,16-17,19-22H2,(H,32,33)(H,35,36).
What are the key properties of 2-[[6-[[[4-(1-benzylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[[[4-(1-benzylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 542.66 g/mol, XLogP of 4.64, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[[4-(1-benzylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 53260290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).