General Information of the Compound
Compound ID
CP0434897
Compound Name
(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]acetyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
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Structure
Formula
C53H88N16O11
Molecular Weight
1125.388
Canonical SMILES
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(N)=O
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InChI
InChI=1S/C53H88N16O11/c1-31(2)28-39(44(56)72)66-50(78)41-21-14-26-68(41)43(71)30-60-47(75)36(18-9-11-23-54)64-46(74)33(4)61-45(73)32(3)62-49(77)40(29-35-16-7-6-8-17-35)67-48(76)37(19-10-12-24-55)65-51(79)42-22-15-27-69(42)52(80)38(63-34(5)70)20-13-25-59-53(57)58/h6-8,16-17,31-33,36-42H,9-15,18-30,54-55H2,1-5H3,(H2,56,72)(H,60,75)(H,61,73)(H,62,77)(H,63,70)(H,64,74)(H,65,79)(H,66,78)(H,67,76)(H4,57,58,59)/t32-,33-,36-,37-,38-,39-,40-,41-,42-/m0/s1
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InChIKey
KWCUTHGINYQMMJ-RCWXPUQQSA-N
Physicochemical Property
logP
-3.16673
Rotatable Bonds
34
Heavy Atom Count
80
Polar Areas
430.45
Hydrogen Bond Donor Count
14
Hydrogen Bond Acceptor Count
14
Complexity
80

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 90656632
ChEMBL ID
CHEMBL3261788
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT05078, Apelin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 44 nM
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