(5S)-2'-butyl-3'-[[3-(ethoxymethyl)-4-[2-(phenylsulfamoylamino)phenyl]phenyl]methyl]spiro[bicyclo[3.1.0]hexane-3,5'-imidazole]-4'-one

C34H40N4O4S — CID 176721424

IUPAC(5S)-2'-butyl-3'-[[3-(ethoxymethyl)-4-[2-(phenylsulfamoylamino)phenyl]phenyl]methyl]spiro[bicyclo[3.1.0]hexane-3,5'-imidazole]-4'-one
SMILESCCCCC1=NC2(CC3C[C@H]3C2)C(=O)N1Cc1ccc(-c2ccccc2NS(=O)(=O)Nc2ccccc2)c(COCC)c1
InChIInChI=1S/C34H40N4O4S/c1-3-5-15-32-35-34(20-25-19-26(25)21-34)33(39)38(32)22-24-16-17-29(27(18-24)23-42-4-2)30-13-9-10-14-31(30)37-43(40,41)36-28-11-7-6-8-12-28/h6-14,16-18,25-26,36-37H,3-5,15,19-23H2,1-2H3/t25-,26?,34?/m0/s1
InChIKeyYJZFRXIMFXBMRP-KUKDNWNASA-N
MW600.79 g/mol
LogP6.76
Rot. Bonds13

About (5S)-2'-butyl-3'-[[3-(ethoxymethyl)-4-[2-(phenylsulfamoylamino)phenyl]phenyl]methyl]spiro[bicyclo[3.1.0]hexane-3,5'-imidazole]-4'-one

(5S)-2'-butyl-3'-[[3-(ethoxymethyl)-4-[2-(phenylsulfamoylamino)phenyl]phenyl]methyl]spiro[bicyclo[3.1.0]hexane-3,5'-imidazole]-4'-one (PubChem CID 176721424) has the molecular formula C34H40N4O4S and a molecular weight of 600.79 g/mol. Its IUPAC name is (5S)-2'-butyl-3'-[[3-(ethoxymethyl)-4-[2-(phenylsulfamoylamino)phenyl]phenyl]methyl]spiro[bicyclo[3.1.0]hexane-3,5'-imidazole]-4'-one.

Molecular Properties

Compound Name(5S)-2'-butyl-3'-[[3-(ethoxymethyl)-4-[2-(phenylsulfamoylamino)phenyl]phenyl]methyl]spiro[bicyclo[3.1.0]hexane-3,5'-imidazole]-4'-one
PubChem CID176721424
Molecular FormulaC34H40N4O4S
Molecular Weight600.79 g/mol
Exact Mass600.28
IUPAC Name(5S)-2'-butyl-3'-[[3-(ethoxymethyl)-4-[2-(phenylsulfamoylamino)phenyl]phenyl]methyl]spiro[bicyclo[3.1.0]hexane-3,5'-imidazole]-4'-one
SMILESCCCCC1=NC2(CC3C[C@H]3C2)C(=O)N1Cc1ccc(-c2ccccc2NS(=O)(=O)Nc2ccccc2)c(COCC)c1
InChIInChI=1S/C34H40N4O4S/c1-3-5-15-32-35-34(20-25-19-26(25)21-34)33(39)38(32)22-24-16-17-29(27(18-24)23-42-4-2)30-13-9-10-14-31(30)37-43(40,41)36-28-11-7-6-8-12-28/h6-14,16-18,25-26,36-37H,3-5,15,19-23H2,1-2H3/t25-,26?,34?/m0/s1
InChIKeyYJZFRXIMFXBMRP-KUKDNWNASA-N
XLogP6.76
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.79
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_E(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-2'-butyl-3'-[[3-(ethoxymethyl)-4-[2-(phenylsulfamoylamino)phenyl]phenyl]methyl]spiro[bicyclo[3.1.0]hexane-3,5'-imidazole]-4'-one?
The IUPAC name of (5S)-2'-butyl-3'-[[3-(ethoxymethyl)-4-[2-(phenylsulfamoylamino)phenyl]phenyl]methyl]spiro[bicyclo[3.1.0]hexane-3,5'-imidazole]-4'-one (CID 176721424) is (5S)-2'-butyl-3'-[[3-(ethoxymethyl)-4-[2-(phenylsulfamoylamino)phenyl]phenyl]methyl]spiro[bicyclo[3.1.0]hexane-3,5'-imidazole]-4'-one.
What is the SMILES notation for (5S)-2'-butyl-3'-[[3-(ethoxymethyl)-4-[2-(phenylsulfamoylamino)phenyl]phenyl]methyl]spiro[bicyclo[3.1.0]hexane-3,5'-imidazole]-4'-one?
The canonical SMILES for (5S)-2'-butyl-3'-[[3-(ethoxymethyl)-4-[2-(phenylsulfamoylamino)phenyl]phenyl]methyl]spiro[bicyclo[3.1.0]hexane-3,5'-imidazole]-4'-one is CCCCC1=NC2(CC3C[C@H]3C2)C(=O)N1Cc1ccc(-c2ccccc2NS(=O)(=O)Nc2ccccc2)c(COCC)c1.
What is the InChIKey of (5S)-2'-butyl-3'-[[3-(ethoxymethyl)-4-[2-(phenylsulfamoylamino)phenyl]phenyl]methyl]spiro[bicyclo[3.1.0]hexane-3,5'-imidazole]-4'-one?
The InChIKey is YJZFRXIMFXBMRP-KUKDNWNASA-N. The full InChI is InChI=1S/C34H40N4O4S/c1-3-5-15-32-35-34(20-25-19-26(25)21-34)33(39)38(32)22-24-16-17-29(27(18-24)23-42-4-2)30-13-9-10-14-31(30)37-43(40,41)36-28-11-7-6-8-12-28/h6-14,16-18,25-26,36-37H,3-5,15,19-23H2,1-2H3/t25-,26?,34?/m0/s1.
What are the key properties of (5S)-2'-butyl-3'-[[3-(ethoxymethyl)-4-[2-(phenylsulfamoylamino)phenyl]phenyl]methyl]spiro[bicyclo[3.1.0]hexane-3,5'-imidazole]-4'-one?
(5S)-2'-butyl-3'-[[3-(ethoxymethyl)-4-[2-(phenylsulfamoylamino)phenyl]phenyl]methyl]spiro[bicyclo[3.1.0]hexane-3,5'-imidazole]-4'-one has a molecular weight of 600.79 g/mol, XLogP of 6.76, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2'-butyl-3'-[[3-(ethoxymethyl)-4-[2-(phenylsulfamoylamino)phenyl]phenyl]methyl]spiro[bicyclo[3.1.0]hexane-3,5'-imidazole]-4'-one is sourced from PubChem (CID 176721424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).