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CAS 1068148-47-9 BIBP 3226 trifluoroacetate molecular structure lightbox
CAS RN: 1068148-47-9

BIBP 3226 trifluoroacetate

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Batchno.20250124 5mg / 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1068148-47-9
  • Purity/Analytical Methods: >99.0%
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1068148-47-9 / (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid

BIBP 3226 TRIFLUOROACETATE | BIBP3226 (TFA) | MFCD00938562

Standard CAS: 1068148-47-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1068148-47-9
Multi CAS
Yes
Molecular Formula
C29H32F3N5O5
Molecular Weight
587.600000
Exact Mass
587.235554
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC3=CC=C(C=C3)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C27H31N5O3.C2HF3O2/c28-27(29)30-17-7-12-23(25(34)31-18-19-13-15-22(33)16-14-19)32-26(35)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21;3-2(4,5)1(6)7/h1-6,8-11,13-16,23-24,33H,7,12,17-18H2,(H,31,34)(H,32,35)(H4,28,29,30);(H,6,7)/t23-;/m1./s1
InChIKey
MTSZIDSCWZHKOD-GNAFDRTKSA-N
Synonyms
BIBP 3226 TRIFLUOROACETATE BIBP3226 (TFA) MFCD00938562 (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid BIBP3226 TFA

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
18
Fraction Csp3
0.24
Rotatable bonds
11
H-bond acceptors
5
H-bond donors
6
Molar refractivity
150.21
TPSA
180.13

LogP / Solubility

WLOGP
3.01
MLOGP
2.7
XLogP3
3.01
Consensus LogP
2.91
Log S (ESOL)
-4.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.3
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.17

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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