2-[(8S,11S)-11-[(1R)-1-hydroxy-2-[N-(3-methylbutyl)benzenesulfonamido]ethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide|2-(11-{2-[Benzenesulfonyl-(3-Methyl-B...

General Information

Structure

Molecular Formula

C₂₉H₄₀N₄O₇S

Molecular Mass

588.7155

Exact Mass

588.26177064

Charge

InChI

InChI=1S/C29H40N4O7S/c1-20(2)14-15-33(41(38,39)23-7-4-3-5-8-23)19-26(34)24-17-21-10-12-22(13-11-21)40-16-6-9-28(36)31-25(18-27(30)35)29(37)32-24/h3-5,7-8,10-13,20,24-26,34H,6,9,14-19H2,1-2H3,(H2,30,35)(H,31,36)(H,32,37)/t24-,25-,26+/m0/s1

InChIKey

HOUHLOFMBSYNBO-KKUQBAQOSA-N

Canonic Smiles

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

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

10.736597

H Acceptors

H Donor

LogD (pH = 5.5)

1.1860319

LogD (pH = 7.4)

1.185857

Log P

1.1860342

Molar Refractivity

153.3389

Polarizability

60.759605

Polar Surface Area

168.13

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

1.8

LOG S

-3.86

Solubility (Water)

8.14e-02 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

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

IUPAC name

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

IUPAC Traditional name

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

Names and Identifiers

Registration numbers

PubChem CID

466959

PubChem SID

16096560446506982

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available