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CAS 113711-77-6 Z-D-ARG-GLY-ARG-PNA 2 HCL molecular structure lightbox
CAS RN: 113711-77-6

Z-D-ARG-GLY-ARG-PNA 2 HCL

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260630 10mg / 25mg / 100mg Confirm by inquiry Shanghai, Chongqing Inquiry
  • Product code: starshine_CAS113711-77-6
  • Purity/Analytical Methods: >99.0%
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113711-77-6 / benzyl N-[(2R)-5-(diaminomethylideneamino)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate;dihydrochloride

L-Argininamide, N2-[(phenylmethoxy)carbonyl]-D-arginylglycyl-N-(4-nitrophenyl)-, hydrochloride (1:2) | S-2765(FXa substrate)? | L-Argininamide,N2-[(phenylmethoxy)carbonyl]-D-arginylglycyl-N-(4-nitrophenyl)-,hydrochloride(1:2)

Standard CAS: 113711-77-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
113711-77-6
Multi CAS
Yes
Molecular Formula
C28H41Cl2N11O7
Molecular Weight
714.600000
Exact Mass
713.256748
SMILES
C1=CC=C(C=C1)COC(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-].Cl.Cl
InChI
InChI=1S/C28H39N11O7.2ClH/c29-26(30)33-14-4-8-21(38-28(43)46-17-18-6-2-1-3-7-18)24(41)35-16-23(40)37-22(9-5-15-34-27(31)32)25(42)36-19-10-12-20(13-11-19)39(44)45;;/h1-3,6-7,10-13,21-22H,4-5,8-9,14-17H2,(H,35,41)(H,36,42)(H,37,40)(H,38,43)(H4,29,30,33)(H4,31,32,34);2*1H/t21-,22+;;/m1../s1
InChIKey
SSYLORYZHRLKBF-ZZYOSWMOSA-N
Synonyms
L-Argininamide, N2-[(phenylmethoxy)carbonyl]-D-arginylglycyl-N-(4-nitrophenyl)-, hydrochloride (1:2) S-2765(FXa substrate)? L-Argininamide,N2-[(phenylmethoxy)carbonyl]-D-arginylglycyl-N-(4-nitrophenyl)-,hydrochloride(1:2)

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
18
H-bond acceptors
9
H-bond donors
8
Molar refractivity
184.53
TPSA
297.57

LogP / Solubility

WLOGP
0.38
MLOGP
0.4
XLogP3
0.38
Consensus LogP
0.39
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.78
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.81

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
5

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