(2R)-2-hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-N-(3-methylbutyl)-S-phenylethanesulfonamido|(2R)-2-[(8S,11S)-6,9-dioxo-8-(propan-2-...

General Information

Structure

Molecular Formula

C₃₀H₄₃N₃O₆S

Molecular Mass

573.74392

Exact Mass

573.28725711

Charge

InChI

InChI=1S/C30H43N3O6S/c1-21(2)16-17-33(40(37,38)25-9-6-5-7-10-25)20-27(34)26-19-23-12-14-24(15-13-23)39-18-8-11-28(35)32-29(22(3)4)30(36)31-26/h5-7,9-10,12-15,21-22,26-27,29,34H,8,11,16-20H2,1-4H3,(H,31,36)(H,32,35)/t26-,27+,29-/m0/s1

InChIKey

WRUVOSYKHXGAQN-GKRYNVPLSA-N

Canonic Smiles

CC(CCN(S(=O)(=O)c1ccccc1)C[C@H]([C@H]1NC(=O)[C@@H](NC(=O)CCCOc2ccc(C1)cc2)C(C)C)O)C

Isomeric Smiles

CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2)S(=O)(=O)c1ccccc1

Calculated Properties

JChem

Acid pKa

10.964792

H Acceptors

H Donor

LogD (pH = 5.5)

3.5222824

LogD (pH = 7.4)

3.5221791

Log P

3.522284

Molar Refractivity

154.4769

Polarizability

61.345543

Polar Surface Area

125.04

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

3.29

LOG S

-4.59

Solubility (Water)

1.48e-02 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

(2R)-2-hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-N-(3-methylbutyl)-S-phenylethanesulfonamido

IUPAC name

(2R)-2-[(8S,11S)-6,9-dioxo-8-(propan-2-yl)-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-hydroxy-N-(3-methylbutyl)-S-phenylethane-1-sulfonamido

Synonyms

N-[2-Hydroxy-2-(8-Isopropyl-6,9-Dioxo-2-Oxa-7,10-Diaza-Bicyclo[11.2.2]Heptadeca-1(16),13(17),14-Trien-11-Yl)-Ethyl]-N-(3-Methyl-Butyl)-Benzenesulfonamide,Inhibitor 3

Names and Identifiers

Registration numbers

PubChem SID

16096685746507252

PubChem CID

466960

Registration numbers

Properties

No Data Available

Click here to submit data

Related Proteins

No Data Available