2-[[9-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-2,9-dioxononyl]amino]ethanesulfonic acid

C36H45N5O10S2 — CID 54711631

IUPAC2-[[9-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-2,9-dioxononyl]amino]ethanesulfonic acid
SMILESO=C(CCCCCCC(=O)NCCCc1cc(O)c(C(c2cccc(NS(=O)(=O)c3nc4ccccc4[nH]3)c2)C2CC2)c(=O)o1)CNCCS(=O)(=O)O
InChIInChI=1S/C36H45N5O10S2/c42-27(23-37-19-20-52(46,47)48)11-3-1-2-4-15-32(44)38-18-8-12-28-22-31(43)34(35(45)51-28)33(24-16-17-24)25-9-7-10-26(21-25)41-53(49,50)36-39-29-13-5-6-14-30(29)40-36/h5-7,9-10,13-14,21-22,24,33,37,41,43H,1-4,8,11-12,15-20,23H2,(H,38,44)(H,39,40)(H,46,47,48)
InChIKeyRBDGYBAPJHCCBY-UHFFFAOYSA-N
MW771.91 g/mol
LogP4.00
Rot. Bonds22

About 2-[[9-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-2,9-dioxononyl]amino]ethanesulfonic acid

2-[[9-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-2,9-dioxononyl]amino]ethanesulfonic acid (PubChem CID 54711631) has the molecular formula C36H45N5O10S2 and a molecular weight of 771.91 g/mol. Its IUPAC name is 2-[[9-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-2,9-dioxononyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[9-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-2,9-dioxononyl]amino]ethanesulfonic acid
PubChem CID54711631
Molecular FormulaC36H45N5O10S2
Molecular Weight771.91 g/mol
Exact Mass771.26
IUPAC Name2-[[9-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-2,9-dioxononyl]amino]ethanesulfonic acid
SMILESO=C(CCCCCCC(=O)NCCCc1cc(O)c(C(c2cccc(NS(=O)(=O)c3nc4ccccc4[nH]3)c2)C2CC2)c(=O)o1)CNCCS(=O)(=O)O
InChIInChI=1S/C36H45N5O10S2/c42-27(23-37-19-20-52(46,47)48)11-3-1-2-4-15-32(44)38-18-8-12-28-22-31(43)34(35(45)51-28)33(24-16-17-24)25-9-7-10-26(21-25)41-53(49,50)36-39-29-13-5-6-14-30(29)40-36/h5-7,9-10,13-14,21-22,24,33,37,41,43H,1-4,8,11-12,15-20,23H2,(H,38,44)(H,39,40)(H,46,47,48)
InChIKeyRBDGYBAPJHCCBY-UHFFFAOYSA-N
XLogP4.00
TPSA237.86 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.91
LogP ≤ 54.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[[9-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-2,9-dioxononyl]amino]ethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[9-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-2,9-dioxononyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[9-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-2,9-dioxononyl]amino]ethanesulfonic acid (CID 54711631) is 2-[[9-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-2,9-dioxononyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[9-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-2,9-dioxononyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[9-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-2,9-dioxononyl]amino]ethanesulfonic acid is O=C(CCCCCCC(=O)NCCCc1cc(O)c(C(c2cccc(NS(=O)(=O)c3nc4ccccc4[nH]3)c2)C2CC2)c(=O)o1)CNCCS(=O)(=O)O.
What is the InChIKey of 2-[[9-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-2,9-dioxononyl]amino]ethanesulfonic acid?
The InChIKey is RBDGYBAPJHCCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N5O10S2/c42-27(23-37-19-20-52(46,47)48)11-3-1-2-4-15-32(44)38-18-8-12-28-22-31(43)34(35(45)51-28)33(24-16-17-24)25-9-7-10-26(21-25)41-53(49,50)36-39-29-13-5-6-14-30(29)40-36/h5-7,9-10,13-14,21-22,24,33,37,41,43H,1-4,8,11-12,15-20,23H2,(H,38,44)(H,39,40)(H,46,47,48).
What are the key properties of 2-[[9-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-2,9-dioxononyl]amino]ethanesulfonic acid?
2-[[9-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-2,9-dioxononyl]amino]ethanesulfonic acid has a molecular weight of 771.91 g/mol, XLogP of 4.00, 22 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-2,9-dioxononyl]amino]ethanesulfonic acid is sourced from PubChem (CID 54711631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).