(E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-1-ene-1-sulfonamide

C32H42N4O6S — CID 122682950

IUPAC(E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-1-ene-1-sulfonamide
SMILESCCCN(CCC)c1ccc2cc(-c3ccc(/C(C)=C(\C#N)S(=O)(=O)NC[C@H]4OC(O)[C@H](C)[C@@H](O)[C@@H]4O)n3C)ccc2c1
InChIInChI=1S/C32H42N4O6S/c1-6-14-36(15-7-2)25-11-10-22-16-24(9-8-23(22)17-25)27-13-12-26(35(27)5)20(3)29(18-33)43(40,41)34-19-28-31(38)30(37)21(4)32(39)42-28/h8-13,16-17,21,28,30-32,34,37-39H,6-7,14-15,19H2,1-5H3/b29-20+/t21-,28-,30-,31-,32?/m1/s1
InChIKeyQUNUVDLLWGXNIN-KSJWPBRKSA-N
MW610.78 g/mol
LogP3.72
Rot. Bonds11

About (E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-1-ene-1-sulfonamide

(E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-1-ene-1-sulfonamide (PubChem CID 122682950) has the molecular formula C32H42N4O6S and a molecular weight of 610.78 g/mol. Its IUPAC name is (E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-1-ene-1-sulfonamide.

Molecular Properties

Compound Name(E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-1-ene-1-sulfonamide
PubChem CID122682950
Molecular FormulaC32H42N4O6S
Molecular Weight610.78 g/mol
Exact Mass610.28
IUPAC Name(E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-1-ene-1-sulfonamide
SMILESCCCN(CCC)c1ccc2cc(-c3ccc(/C(C)=C(\C#N)S(=O)(=O)NC[C@H]4OC(O)[C@H](C)[C@@H](O)[C@@H]4O)n3C)ccc2c1
InChIInChI=1S/C32H42N4O6S/c1-6-14-36(15-7-2)25-11-10-22-16-24(9-8-23(22)17-25)27-13-12-26(35(27)5)20(3)29(18-33)43(40,41)34-19-28-31(38)30(37)21(4)32(39)42-28/h8-13,16-17,21,28,30-32,34,37-39H,6-7,14-15,19H2,1-5H3/b29-20+/t21-,28-,30-,31-,32?/m1/s1
InChIKeyQUNUVDLLWGXNIN-KSJWPBRKSA-N
XLogP3.72
TPSA148.05 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.78
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-1-ene-1-sulfonamide 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 (E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-1-ene-1-sulfonamide?
The IUPAC name of (E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-1-ene-1-sulfonamide (CID 122682950) is (E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-1-ene-1-sulfonamide.
What is the SMILES notation for (E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-1-ene-1-sulfonamide?
The canonical SMILES for (E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-1-ene-1-sulfonamide is CCCN(CCC)c1ccc2cc(-c3ccc(/C(C)=C(\C#N)S(=O)(=O)NC[C@H]4OC(O)[C@H](C)[C@@H](O)[C@@H]4O)n3C)ccc2c1.
What is the InChIKey of (E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-1-ene-1-sulfonamide?
The InChIKey is QUNUVDLLWGXNIN-KSJWPBRKSA-N. The full InChI is InChI=1S/C32H42N4O6S/c1-6-14-36(15-7-2)25-11-10-22-16-24(9-8-23(22)17-25)27-13-12-26(35(27)5)20(3)29(18-33)43(40,41)34-19-28-31(38)30(37)21(4)32(39)42-28/h8-13,16-17,21,28,30-32,34,37-39H,6-7,14-15,19H2,1-5H3/b29-20+/t21-,28-,30-,31-,32?/m1/s1.
What are the key properties of (E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-1-ene-1-sulfonamide?
(E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-1-ene-1-sulfonamide has a molecular weight of 610.78 g/mol, XLogP of 3.72, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-1-ene-1-sulfonamide is sourced from PubChem (CID 122682950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).