(20S)-19,20,22,23-TETRAHYDRO-19-OXO-5H,21H-18,20-ETHANO-12,14-ETHENO-6,10-METHENOBENZ[D]IMIDAZO[4,3-L][1,6,9,13]OXATRIAZACYCLONOADECOSINE-9-CARBONITRILE|(5S,18R,19S)-31-oxo-20-oxa-2,6,11,13-tetraaza...

General Information

Structure

Molecular Formula

C₂₇H₂₇N₅O₂

Molecular Mass

453.53558

Exact Mass

453.21647513

Charge

InChI

InChI=1S/C27H27N5O2/c28-14-20-5-4-18-12-26(20)34-22-7-6-19-2-1-3-25(23(19)13-22)32-11-9-24(27(32)33)30-10-8-21-15-29-17-31(21)16-18/h1-4,6-7,13,15,17,20,24,26,30H,5,8-12,16H2/t20-,24+,26+/m1/s1

InChIKey

GBEQWWUQNVMGMR-PSUQPPDWSA-N

Canonic Smiles

N#C[C@H]1CC=C2C[C@@H]1Oc1ccc3c(c1)c(ccc3)N1CC[C@@H](C1=O)NCCc1n(C2)cnc1

Isomeric Smiles

c12c3N4C(=O)[C@H](CC4)NCCc4n(CC5=CC[C@@H]([C@@H](Oc(c2)ccc1ccc3)C5)C#N)cnc4

Calculated Properties

JChem

Acid pKa

17.658688

H Acceptors

H Donor

LogD (pH = 5.5)

-0.54585534

LogD (pH = 7.4)

1.2699485

Log P

1.6804262

Molar Refractivity

129.9247

Polarizability

50.75946

Polar Surface Area

83.18

Rotatable Bonds

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

2.43

LOG S

-3.59

Solubility (Water)

1.16e-01 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

(20S)-19,20,22,23-TETRAHYDRO-19-OXO-5H,21H-18,20-ETHANO-12,14-ETHENO-6,10-METHENOBENZ[D]IMIDAZO[4,3-L][1,6,9,13]OXATRIAZACYCLONOADECOSINE-9-CARBONITRILE

IUPAC name

(5S,18R,19S)-31-oxo-20-oxa-2,6,11,13-tetraazahexacyclo[19.6.2.1^{2,5}.1^{15,19}.0^{9,13}.0^{24,28}]hentriaconta-1(28),9,11,15,21(29),22,24,26-octaene-18-carbonitrile

IUPAC Traditional name

(5S,18R,19S)-31-oxo-20-oxa-2,6,11,13-tetraazahexacyclo[19.6.2.1^{2,5}.1^{15,19}.0^{9,13}.0^{24,28}]hentriaconta-1(28),9,11,15,21(29),22,24,26-octaene-18-carbonitrile

Names and Identifiers

Registration numbers

PubChem CID

46937173

PubChem SID

162103467

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available